CID 723826

3,4-dimethylphenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C15H13ClO2
SMILES
CC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C15H13ClO2/c1-10-3-8-14(9-11(10)2)18-15(17)12-4-6-13(16)7-5-12/h3-9H,1-2H3
InChIKey
ZNWWIJMEMQDIOJ-UHFFFAOYSA-N
Compound name
(3,4-dimethylphenyl) 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

260.0604 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06768 155.1
[M+Na]+ 283.04962 165.0
[M-H]- 259.05312 162.4
[M+NH4]+ 278.09422 173.2
[M+K]+ 299.02356 160.1
[M+H-H2O]+ 243.05766 148.9
[M+HCOO]- 305.05860 174.3
[M+CH3COO]- 319.07425 195.6
[M+Na-2H]- 281.03507 158.9
[M]+ 260.05985 159.5
[M]- 260.06095 159.5
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