CID 131769994

Thiophene-4,5-epoxide

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC(C1=CC=C(C=C1)C(=O)C2=CC3C(O3)S2)C(=O)O
InChI
InChI=1S/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17)
InChIKey
SDGBIPHZPNRUFG-UHFFFAOYSA-N
Compound name
2-[4-(6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.052896 153.6
[M+Na]+ 299.034838 162.8
[M-H]- 275.038344 161.6
[M+NH4]+ 294.079443 166.2
[M+K]+ 315.008778 160.0
[M+H-H2O]+ 259.042880 148.5
[M+HCOO]- 321.043821 168.2
[M+CH3COO]- 335.059471 197.8
[M+Na-2H]- 297.020286 154.2
[M]+ 276.04507142 160.5
[M]- 276.04616858 160.5
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.