CID 68857816

18781-41-4

Structural Information

Molecular Formula
C10H8O2S
SMILES
CC1=CC2=C(S1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C10H8O2S/c1-6-4-7-2-3-8(10(11)12)5-9(7)13-6/h2-5H,1H3,(H,11,12)
InChIKey
ALOZIPUQHCBGNE-UHFFFAOYSA-N
Compound name
2-methyl-1-benzothiophene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

192.0245 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03178 137.1
[M+Na]+ 215.01372 148.3
[M-H]- 191.01722 141.9
[M+NH4]+ 210.05832 160.1
[M+K]+ 230.98766 144.7
[M+H-H2O]+ 175.02176 132.9
[M+HCOO]- 237.02270 156.5
[M+CH3COO]- 251.03835 179.0
[M+Na-2H]- 212.99917 140.6
[M]+ 192.02395 141.5
[M]- 192.02505 141.5
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