CID 107989498

Tert-butyl 2-bromo-4-chlorobenzoate

Structural Information

Molecular Formula
C11H12BrClO2
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)Cl)Br
InChI
InChI=1S/C11H12BrClO2/c1-11(2,3)15-10(14)8-5-4-7(13)6-9(8)12/h4-6H,1-3H3
InChIKey
DVBLOOUJHBSMDI-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromo-4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

289.97092 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.97820 153.3
[M+Na]+ 312.96014 166.3
[M-H]- 288.96364 160.1
[M+NH4]+ 308.00474 174.2
[M+K]+ 328.93408 154.1
[M+H-H2O]+ 272.96818 154.7
[M+HCOO]- 334.96912 168.5
[M+CH3COO]- 348.98477 196.0
[M+Na-2H]- 310.94559 159.2
[M]+ 289.97037 175.9
[M]- 289.97147 175.9
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