PubChemLite - 3-benzyl-n-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoxazole-5-carboxamide (C26H23FN4O2S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=NO3)CC4=CC=CC=C4

InChI

InChI=1S/C26H23FN4O2S/c1-17(19-7-9-20(27)10-8-19)28-26(34)30-22-13-11-21(12-14-22)29-25(32)24-16-23(31-33-24)15-18-5-3-2-4-6-18/h2-14,16-17H,15H2,1H3,(H,29,32)(H2,28,30,34)

InChIKey

JPIBTIIGJPZLFD-UHFFFAOYSA-N

Compound name

3-benzyl-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-1,2-oxazole-5-carboxamide

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]+	475.15988	213.5
[M+Na]+	497.14182	217.7
[M-H]-	473.14532	224.2
[M+NH4]+	492.18642	219.3
[M+K]+	513.11576	211.6
[M+H-H2O]+	457.14986	202.1
[M+HCOO]-	519.15080	229.9
[M+CH3COO]-	533.16645	220.7
[M+Na-2H]-	495.12727	212.4
[M]+	474.15205	213.5
[M]-	474.15315	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15988

213.5

[M+Na]+

497.14182

217.7

[M-H]-

473.14532

224.2

[M+NH4]+

492.18642

219.3

[M+K]+

513.11576

211.6

[M+H-H2O]+

457.14986

202.1

[M+HCOO]-

519.15080

229.9

[M+CH3COO]-

533.16645

220.7

[M+Na-2H]-

495.12727

212.4

[M]+

474.15205

213.5

[M]-

474.15315

213.5

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

3-benzyl-n-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoxazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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