CID 43971

Brn 1384080

Structural Information

Molecular Formula
C12H14ClNO3S
SMILES
CC(CCO)NC1=C(S(=O)(=O)C2=CC=CC=C21)Cl
InChI
InChI=1S/C12H14ClNO3S/c1-8(6-7-15)14-11-9-4-2-3-5-10(9)18(16,17)12(11)13/h2-5,8,14-15H,6-7H2,1H3
InChIKey
KIWONXWDFBXMMV-UHFFFAOYSA-N
Compound name
3-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0383 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04558 158.6
[M+Na]+ 310.02752 169.1
[M-H]- 286.03102 162.7
[M+NH4]+ 305.07212 180.1
[M+K]+ 326.00146 163.5
[M+H-H2O]+ 270.03556 155.4
[M+HCOO]- 332.03650 172.5
[M+CH3COO]- 346.05215 196.1
[M+Na-2H]- 308.01297 161.4
[M]+ 287.03775 164.8
[M]- 287.03885 164.8
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.