CID 7455

Methyl 4-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

14
References

8322
Patents

150.06808 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.07536 129.6
[M+Na]+ 173.05730 142.9
[M+NH4]+ 168.10190 138.4
[M+K]+ 189.03124 136.7
[M-H]- 149.06080 131.7
[M+Na-2H]- 171.04275 136.9
[M]+ 150.06753 132.1
[M]- 150.06863 132.1
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