CID 9906257

114772-40-6

Structural Information

Molecular Formula
C18H19BrO2
SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CBr
InChI
InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3
InChIKey
YHXCWNQNVMAENQ-UHFFFAOYSA-N
Compound name
tert-butyl 2-[4-(bromomethyl)phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

475
Patents

346.05685 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06413 175.3
[M+Na]+ 369.04607 185.2
[M-H]- 345.04957 184.3
[M+NH4]+ 364.09067 192.5
[M+K]+ 385.02001 173.7
[M+H-H2O]+ 329.05411 174.3
[M+HCOO]- 391.05505 193.9
[M+CH3COO]- 405.07070 208.1
[M+Na-2H]- 367.03152 180.0
[M]+ 346.05630 195.9
[M]- 346.05740 195.9
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