CID 28744225

4-(5-methylthiophen-2-yl)butanoic acid

Structural Information

Molecular Formula
C9H12O2S
SMILES
CC1=CC=C(S1)CCCC(=O)O
InChI
InChI=1S/C9H12O2S/c1-7-5-6-8(12-7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKey
DRMBJKVWELALCR-UHFFFAOYSA-N
Compound name
4-(5-methylthiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

184.0558 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06308 139.9
[M+Na]+ 207.04502 148.0
[M-H]- 183.04852 142.7
[M+NH4]+ 202.08962 161.7
[M+K]+ 223.01896 145.4
[M+H-H2O]+ 167.05306 135.0
[M+HCOO]- 229.05400 158.0
[M+CH3COO]- 243.06965 177.7
[M+Na-2H]- 205.03047 140.1
[M]+ 184.05525 142.9
[M]- 184.05635 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

No literature data available for this compound.

Patent stripe

patents stripe