CID 154699984

Ns00117700

Structural Information

Molecular Formula
C14H14O3S
SMILES
CC1=C(SC(=O)C1)C2=CC=C(C=C2)[C@@H](C)C(=O)O
InChI
InChI=1S/C14H14O3S/c1-8-7-12(15)18-13(8)11-5-3-10(4-6-11)9(2)14(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKey
UCLJEKUGFLLCDU-SECBINFHSA-N
Compound name
(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.06638 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.07366 158.5
[M+Na]+ 285.05560 166.3
[M-H]- 261.05910 164.6
[M+NH4]+ 280.10020 177.0
[M+K]+ 301.02954 162.7
[M+H-H2O]+ 245.06364 152.9
[M+HCOO]- 307.06458 174.5
[M+CH3COO]- 321.08023 193.1
[M+Na-2H]- 283.04105 155.6
[M]+ 262.06583 160.4
[M]- 262.06693 160.4
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

No patent data available for this compound.