PubChemLite - 2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-fluorophenyl)methylidene]acetohydrazide (C23H17BrFN5OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=C(C=C3)F)C4=CC=C(C=C4)Br

InChI

InChI=1S/C23H17BrFN5OS/c24-18-10-8-17(9-11-18)22-28-29-23(30(22)20-4-2-1-3-5-20)32-15-21(31)27-26-14-16-6-12-19(25)13-7-16/h1-14H,15H2,(H,27,31)/b26-14+

InChIKey

GYYGYKHROLGYHT-VULFUBBASA-N

Compound name

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	510.03942	201.0
[M+Na]+	532.02136	211.9
[M-H]-	508.02486	212.6
[M+NH4]+	527.06596	210.0
[M+K]+	547.99530	196.7
[M+H-H2O]+	492.02940	195.9
[M+HCOO]-	554.03034	217.1
[M+CH3COO]-	568.04599	211.5
[M+Na-2H]-	530.00681	203.4
[M]+	509.03159	221.4
[M]-	509.03269	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.03942

201.0

[M+Na]+

532.02136

211.9

[M-H]-

508.02486

212.6

[M+NH4]+

527.06596

210.0

[M+K]+

547.99530

196.7

[M+H-H2O]+

492.02940

195.9

[M+HCOO]-

554.03034

217.1

[M+CH3COO]-

568.04599

211.5

[M+Na-2H]-

530.00681

203.4

[M]+

509.03159

221.4

[M]-

509.03269

221.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-fluorophenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe