CID 12498853

4-(1-benzothiophen-3-yl)butanoic acid

Structural Information

Molecular Formula
C12H12O2S
SMILES
C1=CC=C2C(=C1)C(=CS2)CCCC(=O)O
InChI
InChI=1S/C12H12O2S/c13-12(14)7-3-4-9-8-15-11-6-2-1-5-10(9)11/h1-2,5-6,8H,3-4,7H2,(H,13,14)
InChIKey
NHPNSMHPYFWPLZ-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

220.0558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06308 147.0
[M+Na]+ 243.04502 156.4
[M-H]- 219.04852 150.9
[M+NH4]+ 238.08962 168.5
[M+K]+ 259.01896 152.2
[M+H-H2O]+ 203.05306 142.0
[M+HCOO]- 265.05400 165.7
[M+CH3COO]- 279.06965 183.8
[M+Na-2H]- 241.03047 150.0
[M]+ 220.05525 151.6
[M]- 220.05635 151.6
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