CID 609831

3,5-dimethyl-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H10O2S
SMILES
CC1=CC2=C(C=C1)SC(=C2C)C(=O)O
InChI
InChI=1S/C11H10O2S/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13/h3-5H,1-2H3,(H,12,13)
InChIKey
PYPHCGKGCYJPCN-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

206.04015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.047426 141.1
[M+Na]+ 229.029368 152.6
[M-H]- 205.032874 146.0
[M+NH4]+ 224.073973 163.8
[M+K]+ 245.003308 148.8
[M+H-H2O]+ 189.037410 136.9
[M+HCOO]- 251.038351 160.0
[M+CH3COO]- 265.054001 183.2
[M+Na-2H]- 227.014816 143.4
[M]+ 206.03960142 146.2
[M]- 206.04069858 146.2
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