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

11
Patents

206.04015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04743 141.1
[M+Na]+ 229.02937 152.6
[M-H]- 205.03287 146.0
[M+NH4]+ 224.07397 163.8
[M+K]+ 245.00331 148.8
[M+H-H2O]+ 189.03741 136.9
[M+HCOO]- 251.03835 160.0
[M+CH3COO]- 265.05400 183.2
[M+Na-2H]- 227.01482 143.4
[M]+ 206.03960 146.2
[M]- 206.04070 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