CID 6882181

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3-methoxyphenyl)methylidene]acetohydrazide

Structural Information

Molecular Formula
C25H22ClN5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC(=CC=C3)OC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22ClN5O2S/c1-17-6-12-21(13-7-17)31-24(19-8-10-20(26)11-9-19)29-30-25(31)34-16-23(32)28-27-15-18-4-3-5-22(14-18)33-2/h3-15H,16H2,1-2H3,(H,28,32)/b27-15+
InChIKey
HPHDZDFASJCBGK-JFLMPSFJSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.1183 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.125576 217.8
[M+Na]+ 514.107518 226.3
[M-H]- 490.111024 228.5
[M+NH4]+ 509.152123 224.0
[M+K]+ 530.081458 217.7
[M+H-H2O]+ 474.115560 205.9
[M+HCOO]- 536.116501 231.5
[M+CH3COO]- 550.132151 225.9
[M+Na-2H]- 512.092966 216.7
[M]+ 491.11775142 225.1
[M]- 491.11884858 225.1
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.