CID 4999704

5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC1CCC2=C(C1)C=C(S2)C(=O)O
InChI
InChI=1S/C10H12O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKey
AKQCTDMGIZKFRX-UHFFFAOYSA-N
Compound name
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

196.0558 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06308 141.1
[M+Na]+ 219.04502 149.0
[M-H]- 195.04852 144.5
[M+NH4]+ 214.08962 163.5
[M+K]+ 235.01896 146.0
[M+H-H2O]+ 179.05306 136.8
[M+HCOO]- 241.05400 156.0
[M+CH3COO]- 255.06965 179.9
[M+Na-2H]- 217.03047 141.7
[M]+ 196.05525 141.1
[M]- 196.05635 141.1
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