CID 9555874

Nsc645888

Structural Information

Molecular Formula
C19H15N7O8
SMILES
CC1=CC=C(C=C1)NC(=O)/C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/C3C(=O)NC(=O)NC3=O
InChI
InChI=1S/C19H15N7O8/c1-9-2-4-10(5-3-9)20-18(29)15(14-16(27)21-19(30)22-17(14)28)24-23-12-7-6-11(25(31)32)8-13(12)26(33)34/h2-8,14,23H,1H3,(H,20,29)(H2,21,22,27,28,30)/b24-15-
InChIKey
VSJZNBQOTJKDQU-IWIPYMOSSA-N
Compound name
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-N-(4-methylphenyl)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0982 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.10548 196.2
[M+Na]+ 492.08742 195.6
[M-H]- 468.09092 201.5
[M+NH4]+ 487.13202 196.4
[M+K]+ 508.06136 184.1
[M+H-H2O]+ 452.09546 193.3
[M+HCOO]- 514.09640 214.8
[M+CH3COO]- 528.11205 226.3
[M+Na-2H]- 490.07287 202.9
[M]+ 469.09765 186.7
[M]- 469.09875 186.7
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.