CID 58096191

Tert-butyl 3-bromo-5-(hydroxymethyl)benzoate

Structural Information

Molecular Formula
C12H15BrO3
SMILES
CC(C)(C)OC(=O)C1=CC(=CC(=C1)CO)Br
InChI
InChI=1S/C12H15BrO3/c1-12(2,3)16-11(15)9-4-8(7-14)5-10(13)6-9/h4-6,14H,7H2,1-3H3
InChIKey
VVXBARFWBGGFJQ-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-5-(hydroxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

286.02045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02773 157.0
[M+Na]+ 309.00967 167.9
[M-H]- 285.01317 162.2
[M+NH4]+ 304.05427 176.2
[M+K]+ 324.98361 157.1
[M+H-H2O]+ 269.01771 157.2
[M+HCOO]- 331.01865 174.8
[M+CH3COO]- 345.03430 194.8
[M+Na-2H]- 306.99512 162.1
[M]+ 286.01990 177.5
[M]- 286.02100 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe