CID 135499167

Nsc641616

Structural Information

Molecular Formula
C18H14ClN5O6
SMILES
COC(=O)N/N=C(\C1=NC2=C(C=C(C=C2)Cl)NC1=O)/C(C3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C18H14ClN5O6/c1-30-18(27)23-22-14(16(25)9-2-5-11(6-3-9)24(28)29)15-17(26)21-13-8-10(19)4-7-12(13)20-15/h2-8,16,25H,1H3,(H,21,26)(H,23,27)/b22-14+
InChIKey
VBCPPHSSHJQCQP-HYARGMPZSA-N
Compound name
methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.06326 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07054 189.5
[M+Na]+ 454.05248 194.1
[M-H]- 430.05598 193.3
[M+NH4]+ 449.09708 195.3
[M+K]+ 470.02642 186.0
[M+H-H2O]+ 414.06052 184.7
[M+HCOO]- 476.06146 204.7
[M+CH3COO]- 490.07711 221.0
[M+Na-2H]- 452.03793 195.9
[M]+ 431.06271 190.4
[M]- 431.06381 190.4
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.