CID 5384453

Carbamic acid, [6-amino-4-[[(2z)-2-(4-chlorophenyl)-2-(hydroxyimino)ethyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C16H17ClN6O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC/C(=N\O)/C2=CC=C(C=C2)Cl)[N+](=O)[O-])N
InChI
InChI=1S/C16H17ClN6O5/c1-2-28-16(24)21-13-7-11(14(23(26)27)15(18)20-13)19-8-12(22-25)9-3-5-10(17)6-4-9/h3-7,25H,2,8H2,1H3,(H4,18,19,20,21,24)/b22-12+
InChIKey
LKGZSZMGRSOPQX-WSDLNYQXSA-N
Compound name
ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.0949 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10218 188.9
[M+Na]+ 431.08412 192.6
[M-H]- 407.08762 193.9
[M+NH4]+ 426.12872 196.4
[M+K]+ 447.05806 185.2
[M+H-H2O]+ 391.09216 184.3
[M+HCOO]- 453.09310 210.0
[M+CH3COO]- 467.10875 224.2
[M+Na-2H]- 429.06957 193.5
[M]+ 408.09435 189.0
[M]- 408.09545 189.0
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.