CID 117200779

5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H10O2S
SMILES
CC1=CC2=C(C=C1)SC(C2)C(=O)O
InChI
InChI=1S/C10H10O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-4,9H,5H2,1H3,(H,11,12)
InChIKey
ATODMKHRPLWSGL-UHFFFAOYSA-N
Compound name
5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

194.04015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04743 139.7
[M+Na]+ 217.02937 150.9
[M+NH4]+ 212.07397 149.2
[M+K]+ 233.00331 144.9
[M-H]- 193.03287 141.5
[M+Na-2H]- 215.01482 143.7
[M]+ 194.03960 142.2
[M]- 194.04070 142.2
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

patents stripe