CID 116963421

En300-1803436

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]+ 219.04743 140.4
[M+Na]+ 241.02937 152.0
[M-H]- 217.03287 148.3
[M+NH4]+ 236.07397 158.7
[M+K]+ 257.00331 148.1
[M+H-H2O]+ 201.03741 136.0
[M+HCOO]- 263.03835 159.2
[M+CH3COO]- 277.05400 154.3
[M+Na-2H]- 239.01482 145.5
[M]+ 218.03960 146.4
[M]- 218.04070 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.