CID 2801405

Methyl 3-chloro-4-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

400
Patents

184.02911 Da
Monoisotopic Mass

3.5
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

literature stripe

Patent stripe

patents stripe