CID 116963421

1-(1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C12H10O2S
SMILES
C1CC1(C2=CSC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C12H10O2S/c13-11(14)12(5-6-12)9-7-15-10-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,13,14)
InChIKey
LHDZVGMVZIOPTG-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.04015 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.047426 140.4
[M+Na]+ 241.029368 152.0
[M-H]- 217.032874 148.3
[M+NH4]+ 236.073973 158.7
[M+K]+ 257.003308 148.1
[M+H-H2O]+ 201.037410 136.0
[M+HCOO]- 263.038351 159.2
[M+CH3COO]- 277.054001 154.3
[M+Na-2H]- 239.014816 145.5
[M]+ 218.03960142 146.4
[M]- 218.04069858 146.4
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

No patent data available for this compound.