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]+ 223.042336 144.8
[M+Na]+ 245.024278 155.5
[M-H]- 221.027784 150.0
[M+NH4]+ 240.068883 165.3
[M+K]+ 260.998218 153.2
[M+H-H2O]+ 205.032320 140.3
[M+HCOO]- 267.033261 163.3
[M+CH3COO]- 281.048911 184.1
[M+Na-2H]- 243.009726 148.7
[M]+ 222.03451142 151.4
[M]- 222.03560858 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.