CID 1920304

2-[[2-[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]hydrazinylidene]methyl]benzoic acid

Structural Information

Molecular Formula
C25H20ClN5O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN=CC3=CC=CC=C3C(=O)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H20ClN5O3S/c1-16-6-12-20(13-7-16)31-23(17-8-10-19(26)11-9-17)29-30-25(31)35-15-22(32)28-27-14-18-4-2-3-5-21(18)24(33)34/h2-14H,15H2,1H3,(H,28,32)(H,33,34)
InChIKey
JBXYFFPVRYHQBO-UHFFFAOYSA-N
Compound name
2-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-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

505.09753 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.10481 218.3
[M+Na]+ 528.08675 225.9
[M-H]- 504.09025 228.0
[M+NH4]+ 523.13135 223.1
[M+K]+ 544.06069 217.6
[M+H-H2O]+ 488.09479 207.3
[M+HCOO]- 550.09573 230.1
[M+CH3COO]- 564.11138 225.7
[M+Na-2H]- 526.07220 216.6
[M]+ 505.09698 224.2
[M]- 505.09808 224.2
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.