CID 177795277

1,1-dimethylethyl 3-bromo-2,6-dimethylbenzoate

Structural Information

Molecular Formula
C13H17BrO2
SMILES
CC1=C(C(=C(C=C1)Br)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H17BrO2/c1-8-6-7-10(14)9(2)11(8)12(15)16-13(3,4)5/h6-7H,1-5H3
InChIKey
JVYRETZADAABGX-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-2,6-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0412 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.04848 156.4
[M+Na]+ 307.03042 168.4
[M-H]- 283.03392 163.2
[M+NH4]+ 302.07502 176.9
[M+K]+ 323.00436 157.9
[M+H-H2O]+ 267.03846 156.8
[M+HCOO]- 329.03940 175.3
[M+CH3COO]- 343.05505 199.3
[M+Na-2H]- 305.01587 161.0
[M]+ 284.04065 178.1
[M]- 284.04175 178.1
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

No patent data available for this compound.