CID 13099

792-74-5

Structural Information

Molecular Formula
C16H14O4
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3
InChIKey
BKRIRZXWWALTPU-UHFFFAOYSA-N
Compound name
methyl 4-(4-methoxycarbonylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

1056
Patents

270.0892 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 159.4
[M+Na]+ 293.07842 166.9
[M-H]- 269.08192 166.5
[M+NH4]+ 288.12302 175.6
[M+K]+ 309.05236 164.8
[M+H-H2O]+ 253.08646 151.7
[M+HCOO]- 315.08740 182.4
[M+CH3COO]- 329.10305 197.3
[M+Na-2H]- 291.06387 162.7
[M]+ 270.08865 162.9
[M]- 270.08975 162.9
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