CID 10866665

4-(oxiran-2-yl)benzoic acid

Structural Information

Molecular Formula
C9H8O3
SMILES
C1C(O1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C9H8O3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2,(H,10,11)
InChIKey
VCZAQQDKQNHPDZ-UHFFFAOYSA-N
Compound name
4-(oxiran-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

164.04735 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 129.6
[M+Na]+ 187.03657 139.5
[M-H]- 163.04007 137.2
[M+NH4]+ 182.08117 143.6
[M+K]+ 203.01051 138.3
[M+H-H2O]+ 147.04461 123.4
[M+HCOO]- 209.04555 152.1
[M+CH3COO]- 223.06120 178.0
[M+Na-2H]- 185.02202 137.1
[M]+ 164.04680 133.0
[M]- 164.04790 133.0
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

patents stripe