CID 23615990

Db-290133

Structural Information

Molecular Formula
C8H8O3S
SMILES
C[C@H](C(=O)C1=CC=CS1)C(=O)O
InChI
InChI=1S/C8H8O3S/c1-5(8(10)11)7(9)6-3-2-4-12-6/h2-5H,1H3,(H,10,11)/t5-/m1/s1
InChIKey
MSAKIUWZXWJSRV-RXMQYKEDSA-N
Compound name
(2R)-2-methyl-3-oxo-3-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.01941 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 139.4
[M+Na]+ 207.008628 146.5
[M-H]- 183.012134 142.1
[M+NH4]+ 202.053233 160.4
[M+K]+ 222.982568 145.0
[M+H-H2O]+ 167.016670 134.4
[M+HCOO]- 229.017611 156.1
[M+CH3COO]- 243.033261 176.5
[M+Na-2H]- 204.994076 138.5
[M]+ 184.01886142 141.1
[M]- 184.01995858 141.1
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.