CID 5747327

3,5-dinitrobenzoic acid 2-(4-((dimethylamino)carbonyl)phenyl)hydrazide

Structural Information

Molecular Formula
C16H15N5O6
SMILES
CN(C)C(=O)C1=CC=C(C=C1)NNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H15N5O6/c1-19(2)16(23)10-3-5-12(6-4-10)17-18-15(22)11-7-13(20(24)25)9-14(8-11)21(26)27/h3-9,17H,1-2H3,(H,18,22)
InChIKey
MYBNKGZKODOFRK-UHFFFAOYSA-N
Compound name
4-[2-(3,5-dinitrobenzoyl)hydrazinyl]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.10223 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.10951 179.6
[M+Na]+ 396.09145 181.0
[M-H]- 372.09495 186.9
[M+NH4]+ 391.13605 188.1
[M+K]+ 412.06539 172.2
[M+H-H2O]+ 356.09949 178.6
[M+HCOO]- 418.10043 206.0
[M+CH3COO]- 432.11608 214.5
[M+Na-2H]- 394.07690 185.9
[M]+ 373.10168 176.1
[M]- 373.10278 176.1
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.