CID 5277381

Carbamic acid, [6-amino-4-[[3-(4-chlorophenyl)-2-hydroxybutyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C18H22ClN5O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NCC(C(C)C2=CC=C(C=C2)Cl)O)[N+](=O)[O-])N
InChI
InChI=1S/C18H22ClN5O5/c1-3-29-18(26)23-15-8-13(16(24(27)28)17(20)22-15)21-9-14(25)10(2)11-4-6-12(19)7-5-11/h4-8,10,14,25H,3,9H2,1-2H3,(H4,20,21,22,23,26)
InChIKey
QTGHUKVBNKGKIJ-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-4-[[3-(4-chlorophenyl)-2-hydroxybutyl]amino]-5-nitro-2-pyridinyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.13095 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.13823 194.8
[M+Na]+ 446.12017 197.6
[M-H]- 422.12367 198.2
[M+NH4]+ 441.16477 201.4
[M+K]+ 462.09411 190.1
[M+H-H2O]+ 406.12821 190.7
[M+HCOO]- 468.12915 211.8
[M+CH3COO]- 482.14480 224.9
[M+Na-2H]- 444.10562 196.4
[M]+ 423.13040 194.8
[M]- 423.13150 194.8
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.