CID 23615991

Db-290249

Structural Information

Molecular Formula
C15H14O3S
SMILES
CC[C@@H](C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O
InChI
InChI=1S/C15H14O3S/c1-2-12(15(17)18)10-5-7-11(8-6-10)14(16)13-4-3-9-19-13/h3-9,12H,2H2,1H3,(H,17,18)/t12-/m0/s1
InChIKey
XSSMMNDGAZJDIQ-LBPRGKRZSA-N
Compound name
(2S)-2-[4-(thiophene-2-carbonyl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.06638 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.073656 163.6
[M+Na]+ 297.055598 169.9
[M-H]- 273.059104 169.2
[M+NH4]+ 292.100203 181.0
[M+K]+ 313.029538 166.3
[M+H-H2O]+ 257.063640 157.3
[M+HCOO]- 319.064581 179.8
[M+CH3COO]- 333.080231 194.2
[M+Na-2H]- 295.041046 161.2
[M]+ 274.06583142 165.8
[M]- 274.06692858 165.8
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.