PubChemLite - Schembl1719573 (C25H21BrN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)C5CC5)Br

InChI

InChI=1S/C25H21BrN4O3S/c1-14-12-16(23(32)33)8-10-20(14)27-22(31)13-34-25-29-28-24(26)30(25)21-11-9-17(15-6-7-15)18-4-2-3-5-19(18)21/h2-5,8-12,15H,6-7,13H2,1H3,(H,27,31)(H,32,33)

InChIKey

BCMLGXVMPXBYHH-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbenzoic acid

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]+	537.05904	206.9
[M+Na]+	559.04098	219.2
[M-H]-	535.04448	218.3
[M+NH4]+	554.08558	211.0
[M+K]+	575.01492	204.2
[M+H-H2O]+	519.04902	205.1
[M+HCOO]-	581.04996	219.6
[M+CH3COO]-	595.06561	216.4
[M+Na-2H]-	557.02643	207.3
[M]+	536.05121	231.2
[M]-	536.05231	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.05904

206.9

[M+Na]+

559.04098

219.2

[M-H]-

535.04448

218.3

[M+NH4]+

554.08558

211.0

[M+K]+

575.01492

204.2

[M+H-H2O]+

519.04902

205.1

[M+HCOO]-

581.04996

219.6

[M+CH3COO]-

595.06561

216.4

[M+Na-2H]-

557.02643

207.3

[M]+

536.05121

231.2

[M]-

536.05231

231.2

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

Schembl1719573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe