CID 2106596

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

Structural Information

Molecular Formula
C11H10O3S
SMILES
CSCC1=C(OC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C11H10O3S/c1-15-6-8-7-4-2-3-5-9(7)14-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
DBQSGAWZWQUISZ-UHFFFAOYSA-N
Compound name
3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.03506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.04234 144.8
[M+Na]+ 245.02428 155.5
[M-H]- 221.02778 150.0
[M+NH4]+ 240.06888 165.3
[M+K]+ 260.99822 153.2
[M+H-H2O]+ 205.03232 140.3
[M+HCOO]- 267.03326 163.3
[M+CH3COO]- 281.04891 184.1
[M+Na-2H]- 243.00973 148.7
[M]+ 222.03451 151.4
[M]- 222.03561 151.4
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.