CID 5277686

Ethyl n-[6-amino-4-[[(z)-3-hydroxy-2-(p-tolyl)allyl]amino]-5-nitro-2-pyridyl]carbamate

Structural Information

Molecular Formula
C18H21N5O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC/C(=C\O)/C2=CC=C(C=C2)C)[N+](=O)[O-])N
InChI
InChI=1S/C18H21N5O5/c1-3-28-18(25)22-15-8-14(16(23(26)27)17(19)21-15)20-9-13(10-24)12-6-4-11(2)5-7-12/h4-8,10,24H,3,9H2,1-2H3,(H4,19,20,21,22,25)/b13-10+
InChIKey
JSRXJACVURXEOT-JLHYYAGUSA-N
Compound name
ethyl N-[6-amino-4-[[(Z)-3-hydroxy-2-(4-methylphenyl)prop-2-enyl]amino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.15427 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16155 187.5
[M+Na]+ 410.14349 190.4
[M-H]- 386.14699 191.1
[M+NH4]+ 405.18809 194.6
[M+K]+ 426.11743 182.9
[M+H-H2O]+ 370.15153 182.0
[M+HCOO]- 432.15247 209.9
[M+CH3COO]- 446.16812 219.1
[M+Na-2H]- 408.12894 190.6
[M]+ 387.15372 184.8
[M]- 387.15482 184.8
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.