CID 11824614

27475-14-5

Structural Information

Molecular Formula
C17H15BrO4
SMILES
COC(=O)C1=C(C=CC(=C1)C(=O)CBr)OCC2=CC=CC=C2
InChI
InChI=1S/C17H15BrO4/c1-21-17(20)14-9-13(15(19)10-18)7-8-16(14)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKey
AKWQRVIQUREMOK-UHFFFAOYSA-N
Compound name
methyl 5-(2-bromoacetyl)-2-phenylmethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

362.01538 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.02266 174.3
[M+Na]+ 385.00460 183.6
[M-H]- 361.00810 183.0
[M+NH4]+ 380.04920 190.2
[M+K]+ 400.97854 173.0
[M+H-H2O]+ 345.01264 172.4
[M+HCOO]- 407.01358 194.1
[M+CH3COO]- 421.02923 209.4
[M+Na-2H]- 382.99005 177.7
[M]+ 362.01483 196.3
[M]- 362.01593 196.3
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