CID 14888668

Tert-butyl 2-(4-(bromomethyl)phenyl)acetate

Structural Information

Molecular Formula
C13H17BrO2
SMILES
CC(C)(C)OC(=O)CC1=CC=C(C=C1)CBr
InChI
InChI=1S/C13H17BrO2/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h4-7H,8-9H2,1-3H3
InChIKey
RSSSPVYGYNGCSG-UHFFFAOYSA-N
Compound name
tert-butyl 2-[4-(bromomethyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

284.0412 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.04848 158.9
[M+Na]+ 307.03042 169.2
[M-H]- 283.03392 165.0
[M+NH4]+ 302.07502 178.8
[M+K]+ 323.00436 158.6
[M+H-H2O]+ 267.03846 159.0
[M+HCOO]- 329.03940 177.8
[M+CH3COO]- 343.05505 197.0
[M+Na-2H]- 305.01587 164.6
[M]+ 284.04065 179.9
[M]- 284.04175 179.9
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