CID 146567170

Tert-butyl 4-bromo-2,6-dichlorobenzoate

Structural Information

Molecular Formula
C11H11BrCl2O2
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1Cl)Br)Cl
InChI
InChI=1S/C11H11BrCl2O2/c1-11(2,3)16-10(15)9-7(13)4-6(12)5-8(9)14/h4-5H,1-3H3
InChIKey
FFTPQAIMRJXGFV-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-2,6-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

323.93195 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.93923 156.6
[M+Na]+ 346.92117 171.0
[M-H]- 322.92467 163.2
[M+NH4]+ 341.96577 176.9
[M+K]+ 362.89511 157.4
[M+H-H2O]+ 306.92921 158.8
[M+HCOO]- 368.93015 167.1
[M+CH3COO]- 382.94580 201.3
[M+Na-2H]- 344.90662 161.5
[M]+ 323.93140 180.2
[M]- 323.93250 180.2
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