CID 154704568

2114296-44-3

Structural Information

Molecular Formula
C10H11ClO3
SMILES
CC1=CC(=C(C=C1C(=O)OC)OC)Cl
InChI
InChI=1S/C10H11ClO3/c1-6-4-8(11)9(13-2)5-7(6)10(12)14-3/h4-5H,1-3H3
InChIKey
RHPCWBSBAPLWCB-UHFFFAOYSA-N
Compound name
methyl 4-chloro-5-methoxy-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.03967 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04695 140.1
[M+Na]+ 237.02889 150.7
[M-H]- 213.03239 144.7
[M+NH4]+ 232.07349 160.5
[M+K]+ 253.00283 148.2
[M+H-H2O]+ 197.03693 135.7
[M+HCOO]- 259.03787 159.8
[M+CH3COO]- 273.05352 187.0
[M+Na-2H]- 235.01434 144.3
[M]+ 214.03912 146.6
[M]- 214.04022 146.6
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

No patent data available for this compound.