CID 9575340

N-4-nitrobenzylidene-(4-cyano-1,3-diphenyl-1h-pyrazol-5-ylthio)acethydrazide

Structural Information

Molecular Formula
C25H18N6O3S
SMILES
C1=CC=C(C=C1)C2=NN(C(=C2C#N)SCC(=O)N/N=C/C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C25H18N6O3S/c26-15-22-24(19-7-3-1-4-8-19)29-30(20-9-5-2-6-10-20)25(22)35-17-23(32)28-27-16-18-11-13-21(14-12-18)31(33)34/h1-14,16H,17H2,(H,28,32)/b27-16+
InChIKey
NGZACFDMIARNRJ-JVWAILMASA-N
Compound name
2-(4-cyano-1,3-diphenylpyrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.11612 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.12340 226.4
[M+Na]+ 505.10534 232.3
[M-H]- 481.10884 234.0
[M+NH4]+ 500.14994 230.0
[M+K]+ 521.07928 219.9
[M+H-H2O]+ 465.11338 211.2
[M+HCOO]- 527.11432 241.4
[M+CH3COO]- 541.12997 240.9
[M+Na-2H]- 503.09079 226.8
[M]+ 482.11557 220.5
[M]- 482.11667 220.5
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.