CID 10970174

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

Structural Information

Molecular Formula
C12H15ClN2O6S
SMILES
CCN(CC(=O)OCC)S(=O)(=O)C1=C(C=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H15ClN2O6S/c1-3-14(8-12(16)21-4-2)22(19,20)11-7-9(13)5-6-10(11)15(17)18/h5-7H,3-4,8H2,1-2H3
InChIKey
ILMSSRINGPKPCC-UHFFFAOYSA-N
Compound name
ethyl 2-[(5-chloro-2-nitrophenyl)sulfonyl-ethylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.03394 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.04122 172.6
[M+Na]+ 373.02316 178.4
[M-H]- 349.02666 177.6
[M+NH4]+ 368.06776 186.2
[M+K]+ 388.99710 171.9
[M+H-H2O]+ 333.03120 171.3
[M+HCOO]- 395.03214 187.6
[M+CH3COO]- 409.04779 205.3
[M+Na-2H]- 371.00861 176.6
[M]+ 350.03339 179.2
[M]- 350.03449 179.2
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.