CID 23434076

4-(3-methylthiophen-2-yl)butanoic acid

Structural Information

Molecular Formula
C9H12O2S
SMILES
CC1=C(SC=C1)CCCC(=O)O
InChI
InChI=1S/C9H12O2S/c1-7-5-6-12-8(7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKey
NNFWSJKZFCQYAS-UHFFFAOYSA-N
Compound name
4-(3-methylthiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

184.0558 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.063076 139.9
[M+Na]+ 207.045018 148.0
[M-H]- 183.048524 142.7
[M+NH4]+ 202.089623 161.7
[M+K]+ 223.018958 145.4
[M+H-H2O]+ 167.053060 135.0
[M+HCOO]- 229.054001 158.0
[M+CH3COO]- 243.069651 177.7
[M+Na-2H]- 205.030466 140.1
[M]+ 184.05525142 142.9
[M]- 184.05634858 142.9
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