CID 433557

84688-07-3

Structural Information

Molecular Formula
C16H16N6O7
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C16H16N6O7/c1-2-29-16(24)20-13-7-11(14(22(27)28)15(17)19-13)18-8-12(23)9-3-5-10(6-4-9)21(25)26/h3-7H,2,8H2,1H3,(H4,17,18,19,20,24)
InChIKey
QXYXSIHLCIKAJS-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-5-nitro-4-[[2-(4-nitrophenyl)-2-oxoethyl]amino]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.10803 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11531 184.4
[M+Na]+ 427.09725 185.9
[M-H]- 403.10075 189.2
[M+NH4]+ 422.14185 189.8
[M+K]+ 443.07119 176.1
[M+H-H2O]+ 387.10529 182.6
[M+HCOO]- 449.10623 208.6
[M+CH3COO]- 463.12188 216.8
[M+Na-2H]- 425.08270 191.4
[M]+ 404.10748 180.7
[M]- 404.10858 180.7
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

patents stripe