CID 16728165

4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methyl-benzoic acid

Structural Information

Molecular Formula
C24H21BrN4O3S
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)O)C
InChI
InChI=1S/C24H21BrN4O3S/c1-3-15-9-11-20(18-7-5-4-6-17(15)18)29-23(25)27-28-24(29)33-13-21(30)26-19-10-8-16(22(31)32)12-14(19)2/h4-12H,3,13H2,1-2H3,(H,26,30)(H,31,32)
InChIKey
IANJMNFIGZHPAQ-UHFFFAOYSA-N
Compound name
4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.05176 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.05904 206.4
[M+Na]+ 547.04098 217.8
[M-H]- 523.04448 215.4
[M+NH4]+ 542.08558 215.2
[M+K]+ 563.01492 203.7
[M+H-H2O]+ 507.04902 203.7
[M+HCOO]- 569.04996 218.4
[M+CH3COO]- 583.06561 216.4
[M+Na-2H]- 545.02643 207.0
[M]+ 524.05121 230.6
[M]- 524.05231 230.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.