CID 3015782

35450-53-4

Structural Information

Molecular Formula
C10H12ClNO3S
SMILES
CC(=O)NCCC1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C10H12ClNO3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
VSHNWNOZERVVNK-UHFFFAOYSA-N
Compound name
4-(2-acetamidoethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

261.02264 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02992 153.2
[M+Na]+ 284.01186 161.6
[M-H]- 260.01536 157.3
[M+NH4]+ 279.05646 171.1
[M+K]+ 299.98580 157.1
[M+H-H2O]+ 244.01990 148.3
[M+HCOO]- 306.02084 167.3
[M+CH3COO]- 320.03649 192.0
[M+Na-2H]- 281.99731 156.7
[M]+ 261.02209 158.2
[M]- 261.02319 158.2
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

patents stripe