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
1
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]+ 277.05290 162.6
[M+Na]+ 299.03484 174.4
[M+NH4]+ 294.07944 170.8
[M+K]+ 315.00878 171.4
[M-H]- 275.03834 172.4
[M+Na-2H]- 297.02029 168.2
[M]+ 276.04507 168.5
[M]- 276.04617 168.5
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.