CID 58215633

Tert-butyl 5-bromo-2-methylbenzoate

Structural Information

Molecular Formula
C12H15BrO2
SMILES
CC1=C(C=C(C=C1)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H15BrO2/c1-8-5-6-9(13)7-10(8)11(14)15-12(2,3)4/h5-7H,1-4H3
InChIKey
YROBYZPUNZSEFZ-UHFFFAOYSA-N
Compound name
tert-butyl 5-bromo-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

270.02554 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03282 152.9
[M+Na]+ 293.01476 164.6
[M-H]- 269.01826 159.6
[M+NH4]+ 288.05936 173.7
[M+K]+ 308.98870 154.2
[M+H-H2O]+ 253.02280 153.4
[M+HCOO]- 315.02374 172.2
[M+CH3COO]- 329.03939 195.3
[M+Na-2H]- 291.00021 158.7
[M]+ 270.02499 174.0
[M]- 270.02609 174.0
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