CID 3549325

91489-09-7

Structural Information

Molecular Formula
C10H12O2S
SMILES
COC(=O)C1=CC2=C(S1)CCCC2
InChI
InChI=1S/C10H12O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h6H,2-5H2,1H3
InChIKey
DRUHJJUOXRIIEJ-UHFFFAOYSA-N
Compound name
methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

196.0558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 141.6
[M+Na]+ 219.045018 149.3
[M-H]- 195.048524 146.2
[M+NH4]+ 214.089623 164.6
[M+K]+ 235.018958 147.2
[M+H-H2O]+ 179.053060 136.9
[M+HCOO]- 241.054001 158.2
[M+CH3COO]- 255.069651 180.7
[M+Na-2H]- 217.030466 143.3
[M]+ 196.05525142 143.1
[M]- 196.05634858 143.1
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