CID 737630

89901-02-0

Structural Information

Molecular Formula
C14H11ClO2
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H11ClO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3
InChIKey
UJIUMBFXWGXMOV-UHFFFAOYSA-N
Compound name
methyl 4-(4-chlorophenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

246.04475 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05203 151.1
[M+Na]+ 269.03397 160.5
[M-H]- 245.03747 158.2
[M+NH4]+ 264.07857 169.4
[M+K]+ 285.00791 155.8
[M+H-H2O]+ 229.04201 144.8
[M+HCOO]- 291.04295 170.6
[M+CH3COO]- 305.05860 191.5
[M+Na-2H]- 267.01942 156.1
[M]+ 246.04420 154.7
[M]- 246.04530 154.7
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