CID 6887041

2-{(e)-[({[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}benzoic acid

Structural Information

Molecular Formula
C28H27N5O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C28H27N5O3S/c1-28(2,3)21-15-13-19(14-16-21)25-31-32-27(33(25)22-10-5-4-6-11-22)37-18-24(34)30-29-17-20-9-7-8-12-23(20)26(35)36/h4-17H,18H2,1-3H3,(H,30,34)(H,35,36)/b29-17+
InChIKey
LGJJUADKCVXPBY-STBIYBPSSA-N
Compound name
2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1835 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.19078 225.2
[M+Na]+ 536.17272 230.2
[M-H]- 512.17622 234.4
[M+NH4]+ 531.21732 228.4
[M+K]+ 552.14666 223.1
[M+H-H2O]+ 496.18076 213.7
[M+HCOO]- 558.18170 238.9
[M+CH3COO]- 572.19735 245.3
[M+Na-2H]- 534.15817 224.4
[M]+ 513.18295 228.5
[M]- 513.18405 228.5
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.