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]+ 199.04234 137.5
[M+Na]+ 221.02428 148.2
[M-H]- 197.02778 141.6
[M+NH4]+ 216.06888 161.9
[M+K]+ 236.99822 144.8
[M+H-H2O]+ 181.03232 133.9
[M+HCOO]- 243.03326 155.6
[M+CH3COO]- 257.04891 176.6
[M+Na-2H]- 219.00973 142.2
[M]+ 198.03451 140.4
[M]- 198.03561 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.