CID 5747323

Benzoic acid, 3,5-dinitro-, 2-(4-((4-methyl-1-piperazinyl)carbonyl)phenyl)hydrazide

Structural Information

Molecular Formula
C19H20N6O6
SMILES
CN1CCN(CC1)C(=O)C2=CC=C(C=C2)NNC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H20N6O6/c1-22-6-8-23(9-7-22)19(27)13-2-4-15(5-3-13)20-21-18(26)14-10-16(24(28)29)12-17(11-14)25(30)31/h2-5,10-12,20H,6-9H2,1H3,(H,21,26)
InChIKey
WKTQZEFKBGUGEE-UHFFFAOYSA-N
Compound name
N'-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3,5-dinitrobenzohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.14444 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.15172 192.5
[M+Na]+ 451.13366 191.7
[M-H]- 427.13716 198.3
[M+NH4]+ 446.17826 195.4
[M+K]+ 467.10760 180.6
[M+H-H2O]+ 411.14170 189.4
[M+HCOO]- 473.14264 211.0
[M+CH3COO]- 487.15829 219.3
[M+Na-2H]- 449.11911 198.7
[M]+ 428.14389 184.2
[M]- 428.14499 184.2
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.