CID 198963

3571-08-2

Structural Information

Molecular Formula
C12H16ClNO4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CN(CCO)C(=O)CCl
InChI
InChI=1S/C12H16ClNO4S/c1-19(17,18)11-4-2-10(3-5-11)9-14(6-7-15)12(16)8-13/h2-5,15H,6-9H2,1H3
InChIKey
ZZJALKRPXIZHQP-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-hydroxyethyl)-N-[(4-methylsulfonylphenyl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.04886 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05614 164.4
[M+Na]+ 328.03808 171.4
[M-H]- 304.04158 168.2
[M+NH4]+ 323.08268 180.4
[M+K]+ 344.01202 167.6
[M+H-H2O]+ 288.04612 159.1
[M+HCOO]- 350.04706 177.1
[M+CH3COO]- 364.06271 200.9
[M+Na-2H]- 326.02353 166.2
[M]+ 305.04831 171.0
[M]- 305.04941 171.0
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.