CID 5277402

Ethyl n-[3-amino-5-[2-(4-methylsulfonylphenyl)ethylamino]-4-nitro-phenyl]carbamate

Structural Information

Molecular Formula
C18H22N4O6S
SMILES
CCOC(=O)NC1=CC(=C(C(=C1)NCCC2=CC=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])N
InChI
InChI=1S/C18H22N4O6S/c1-3-28-18(23)21-13-10-15(19)17(22(24)25)16(11-13)20-9-8-12-4-6-14(7-5-12)29(2,26)27/h4-7,10-11,20H,3,8-9,19H2,1-2H3,(H,21,23)
InChIKey
ILWQIPCTDMUEPM-UHFFFAOYSA-N
Compound name
ethyl N-[3-amino-5-[2-(4-methylsulfonylphenyl)ethylamino]-4-nitrophenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.126 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.13328 192.9
[M+Na]+ 445.11522 195.9
[M-H]- 421.11872 198.5
[M+NH4]+ 440.15982 200.7
[M+K]+ 461.08916 187.9
[M+H-H2O]+ 405.12326 187.8
[M+HCOO]- 467.12420 212.1
[M+CH3COO]- 481.13985 223.8
[M+Na-2H]- 443.10067 197.4
[M]+ 422.12545 193.6
[M]- 422.12655 193.6
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.