CID 119056929

1820717-83-6

Structural Information

Molecular Formula
C9H10O3S
SMILES
C1C(C2=CC=CC=C2S1(=O)=O)CO
InChI
InChI=1S/C9H10O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-4,7,10H,5-6H2
InChIKey
MQZQIYKINZKSNS-UHFFFAOYSA-N
Compound name
(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.03506 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.042336 137.5
[M+Na]+ 221.024278 148.2
[M-H]- 197.027784 141.6
[M+NH4]+ 216.068883 161.9
[M+K]+ 236.998218 144.8
[M+H-H2O]+ 181.032320 133.9
[M+HCOO]- 243.033261 155.6
[M+CH3COO]- 257.048911 176.6
[M+Na-2H]- 219.009726 142.2
[M]+ 198.03451142 140.4
[M]- 198.03560858 140.4
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.