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 153.6
[M+Na]+ 299.03484 162.8
[M-H]- 275.03834 161.6
[M+NH4]+ 294.07944 166.2
[M+K]+ 315.00878 160.0
[M+H-H2O]+ 259.04288 148.5
[M+HCOO]- 321.04382 168.2
[M+CH3COO]- 335.05947 197.8
[M+Na-2H]- 297.02029 154.2
[M]+ 276.04507 160.5
[M]- 276.04617 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.