CID 5277695

Carbamic acid, [5-nitro-6-(2-propenylamino)-2,4-pyridinediyl]bis-, diethyl ester

Structural Information

Molecular Formula
C14H19N5O6
SMILES
CCOC(=O)NC1=CC(=NC(=C1[N+](=O)[O-])NCC=C)NC(=O)OCC
InChI
InChI=1S/C14H19N5O6/c1-4-7-15-12-11(19(22)23)9(16-13(20)24-5-2)8-10(17-12)18-14(21)25-6-3/h4,8H,1,5-7H2,2-3H3,(H3,15,16,17,18,20,21)
InChIKey
YKMXFHFSBMOYQI-UHFFFAOYSA-N
Compound name
ethyl N-[4-(ethoxycarbonylamino)-5-nitro-6-(prop-2-enylamino)pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13354 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14082 176.7
[M+Na]+ 376.12276 180.3
[M-H]- 352.12626 178.9
[M+NH4]+ 371.16736 186.4
[M+K]+ 392.09670 175.1
[M+H-H2O]+ 336.13080 172.1
[M+HCOO]- 398.13174 201.7
[M+CH3COO]- 412.14739 213.3
[M+Na-2H]- 374.10821 181.4
[M]+ 353.13299 177.9
[M]- 353.13409 177.9
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.