CID 408836

25547-51-7

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1(C(O1)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)

InChIKey

UPEAOFCHTFWNFG-UHFFFAOYSA-N

Compound name

2-methyl-3-phenyloxirane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 402
Patents: 178.06299 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.070266	134.6
[M+Na]+	201.052208	144.8
[M-H]-	177.055714	142.4
[M+NH4]+	196.096813	150.0
[M+K]+	217.026148	144.3
[M+H-H2O]+	161.060250	129.4
[M+HCOO]-	223.061191	156.4
[M+CH3COO]-	237.076841	180.5
[M+Na-2H]-	199.037656	142.6
[M]+	178.06244142	138.8
[M]-	178.06353858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe