CID 67406

Acetic acid, 3-methylphenyl ester

Structural Information

Molecular Formula
C9H10O2
SMILES
CC1=CC(=CC=C1)OC(=O)C
InChI
InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
InChIKey
OTGAHJPFNKQGAE-UHFFFAOYSA-N
Compound name
(3-methylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

1312
Patents

150.06808 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.07536 128.4
[M+Na]+ 173.05730 136.9
[M-H]- 149.06080 132.6
[M+NH4]+ 168.10190 150.0
[M+K]+ 189.03124 136.1
[M+H-H2O]+ 133.06534 123.2
[M+HCOO]- 195.06628 152.8
[M+CH3COO]- 209.08193 175.8
[M+Na-2H]- 171.04275 134.9
[M]+ 150.06753 130.3
[M]- 150.06863 130.3
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