CID 821992

3-methyl-1-benzothiophene-5-carboxylic acid

Structural Information

Molecular Formula
C10H8O2S
SMILES
CC1=CSC2=C1C=C(C=C2)C(=O)O
InChI
InChI=1S/C10H8O2S/c1-6-5-13-9-3-2-7(10(11)12)4-8(6)9/h2-5H,1H3,(H,11,12)
InChIKey
XGOWVNJGEXECLA-UHFFFAOYSA-N
Compound name
3-methyl-1-benzothiophene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

192.0245 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe