CID 7015786

Methyl 4-chloro-3-methylbenzoate

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC1=C(C=CC(=C1)C(=O)OC)Cl
InChI
InChI=1S/C9H9ClO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChIKey
QOTGNXMPQNGYDM-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

184.02911 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 134.2
[M+Na]+ 207.01833 148.6
[M+NH4]+ 202.06293 143.3
[M+K]+ 222.99227 141.9
[M-H]- 183.02183 136.4
[M+Na-2H]- 205.00378 141.5
[M]+ 184.02856 137.2
[M]- 184.02966 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe