CID 11979372

Nsc660831

Structural Information

Molecular Formula
C23H20N10O4
SMILES
C1=CC=C(C=C1)CC(=O)NNC2=NC(=NC(=N2)NC3=CC=C(C=C3)[N+](=O)[O-])NNC(=O)C4=CC=NC=C4
InChI
InChI=1S/C23H20N10O4/c34-19(14-15-4-2-1-3-5-15)29-31-22-26-21(25-17-6-8-18(9-7-17)33(36)37)27-23(28-22)32-30-20(35)16-10-12-24-13-11-16/h1-13H,14H2,(H,29,34)(H,30,35)(H3,25,26,27,28,31,32)
InChIKey
CBXCJQGEQQMSQA-UHFFFAOYSA-N
Compound name
N'-[4-(4-nitroanilino)-6-[2-(2-phenylacetyl)hydrazinyl]-1,3,5-triazin-2-yl]pyridine-4-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1669 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.17418 198.7
[M+Na]+ 523.15612 198.4
[M-H]- 499.15962 206.3
[M+NH4]+ 518.20072 195.8
[M+K]+ 539.13006 189.2
[M+H-H2O]+ 483.16416 188.3
[M+HCOO]- 545.16510 221.3
[M+CH3COO]- 559.18075 244.7
[M+Na-2H]- 521.14157 211.9
[M]+ 500.16635 193.6
[M]- 500.16745 193.6
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.