CID 3804415

Tert-butyl 2-bromobenzoate

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1Br
InChI
InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
InChIKey
ZELNHJFYEDOWLF-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

265
Patents

256.0099 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.01718 149.4
[M+Na]+ 278.99912 160.6
[M-H]- 255.00262 155.9
[M+NH4]+ 274.04372 170.4
[M+K]+ 294.97306 150.4
[M+H-H2O]+ 239.00716 149.9
[M+HCOO]- 301.00810 169.0
[M+CH3COO]- 315.02375 191.4
[M+Na-2H]- 276.98457 156.2
[M]+ 256.00935 169.8
[M]- 256.01045 169.8
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