CID 5747325

3,5-dinitrobenzoic acid 2-(4-((4-(3-methylphenyl)-1-piperazinyl)carbonyl)phenyl)hydrazide

Structural Information

Molecular Formula
C25H24N6O6
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NNC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C25H24N6O6/c1-17-3-2-4-21(13-17)28-9-11-29(12-10-28)25(33)18-5-7-20(8-6-18)26-27-24(32)19-14-22(30(34)35)16-23(15-19)31(36)37/h2-8,13-16,26H,9-12H2,1H3,(H,27,32)
InChIKey
VEXTYGSYVICCLS-UHFFFAOYSA-N
Compound name
N'-[4-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dinitrobenzohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.17572 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.18300 212.5
[M+Na]+ 527.16494 210.0
[M-H]- 503.16844 220.7
[M+NH4]+ 522.20954 211.6
[M+K]+ 543.13888 197.9
[M+H-H2O]+ 487.17298 207.3
[M+HCOO]- 549.17392 229.6
[M+CH3COO]- 563.18957 234.1
[M+Na-2H]- 525.15039 217.8
[M]+ 504.17517 203.7
[M]- 504.17627 203.7
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.