CID 11111291

Ethyl 2-[(5-chloro-2-nitro-phenyl)sulfonyl-ethyl-amino]propanoate

Structural Information

Molecular Formula
C13H17ClN2O6S
SMILES
CCN(C(C)C(=O)OCC)S(=O)(=O)C1=C(C=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H17ClN2O6S/c1-4-15(9(3)13(17)22-5-2)23(20,21)12-8-10(14)6-7-11(12)16(18)19/h6-9H,4-5H2,1-3H3
InChIKey
SEVCXVCQCVPEAG-UHFFFAOYSA-N
Compound name
ethyl 2-[(5-chloro-2-nitrophenyl)sulfonyl-ethylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.0496 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.05688 175.8
[M+Na]+ 387.03882 180.9
[M-H]- 363.04232 180.7
[M+NH4]+ 382.08342 188.7
[M+K]+ 403.01276 174.8
[M+H-H2O]+ 347.04686 174.5
[M+HCOO]- 409.04780 189.5
[M+CH3COO]- 423.06345 209.0
[M+Na-2H]- 385.02427 178.4
[M]+ 364.04905 182.3
[M]- 364.05015 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.