CID 54595359

3-[(methylsulfanyl)methyl]-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H10O2S2
SMILES
CSCC1=C(SC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C11H10O2S2/c1-14-6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
CSLIMGSNLSQIFR-UHFFFAOYSA-N
Compound name
3-(methylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.01222 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.01950 148.0
[M+Na]+ 261.00144 158.7
[M-H]- 237.00494 152.0
[M+NH4]+ 256.04604 169.2
[M+K]+ 276.97538 153.6
[M+H-H2O]+ 221.00948 143.7
[M+HCOO]- 283.01042 161.3
[M+CH3COO]- 297.02607 186.8
[M+Na-2H]- 258.98689 149.1
[M]+ 238.01167 153.7
[M]- 238.01277 153.7
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.