CID 3046528

Brn 1388567

Structural Information

Molecular Formula
C14H18ClNO3S
SMILES
C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)NCCCCCCO
InChI
InChI=1S/C14H18ClNO3S/c15-14-13(16-9-5-1-2-6-10-17)11-7-3-4-8-12(11)20(14,18)19/h3-4,7-8,16-17H,1-2,5-6,9-10H2
InChIKey
GPQUXWOMLIXRJB-UHFFFAOYSA-N
Compound name
6-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)amino]hexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06958 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07686 167.1
[M+Na]+ 338.05880 177.1
[M-H]- 314.06230 170.7
[M+NH4]+ 333.10340 187.5
[M+K]+ 354.03274 170.5
[M+H-H2O]+ 298.06684 163.3
[M+HCOO]- 360.06778 181.4
[M+CH3COO]- 374.08343 201.1
[M+Na-2H]- 336.04425 170.0
[M]+ 315.06903 174.6
[M]- 315.07013 174.6
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.