CID 5747326

3,5-dinitrobenzoic acid 2-(4-((bis(2-hydroxyethyl)amino)carbonyl)phenyl)hydrazide

Structural Information

Molecular Formula
C18H19N5O8
SMILES
C1=CC(=CC=C1C(=O)N(CCO)CCO)NNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H19N5O8/c24-7-5-21(6-8-25)18(27)12-1-3-14(4-2-12)19-20-17(26)13-9-15(22(28)29)11-16(10-13)23(30)31/h1-4,9-11,19,24-25H,5-8H2,(H,20,26)
InChIKey
SZSMHGQVNXLVJU-UHFFFAOYSA-N
Compound name
4-[2-(3,5-dinitrobenzoyl)hydrazinyl]-N,N-bis(2-hydroxyethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.12335 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13063 190.5
[M+Na]+ 456.11257 189.3
[M-H]- 432.11607 194.6
[M+NH4]+ 451.15717 221.3
[M+K]+ 472.08651 180.2
[M+H-H2O]+ 416.12061 188.9
[M+HCOO]- 478.12155 226.8
[M+CH3COO]- 492.13720 219.7
[M+Na-2H]- 454.09802 196.2
[M]+ 433.12280 186.5
[M]- 433.12390 186.5
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.