CID 15225103

3-(4-methylphenyl)oxirane-2-carboxylic acid

Structural Information

Molecular Formula
C10H10O3
SMILES
CC1=CC=C(C=C1)C2C(O2)C(=O)O
InChI
InChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)
InChIKey
KYFKCKUXXZSOTF-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

178.06299 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.07027 133.5
[M+Na]+ 201.05221 143.9
[M-H]- 177.05571 141.3
[M+NH4]+ 196.09681 147.3
[M+K]+ 217.02615 142.3
[M+H-H2O]+ 161.06025 127.4
[M+HCOO]- 223.06119 155.6
[M+CH3COO]- 237.07684 182.0
[M+Na-2H]- 199.03766 139.8
[M]+ 178.06244 137.6
[M]- 178.06354 137.6
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