CID 81430590

Methyl 3-bromo-2,4,6-trimethylbenzoate

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CC1=CC(=C(C(=C1C(=O)OC)C)Br)C
InChI
InChI=1S/C11H13BrO2/c1-6-5-7(2)10(12)8(3)9(6)11(13)14-4/h5H,1-4H3
InChIKey
YUFSUAINJIKSAG-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2,4,6-trimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

256.0099 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.017176 145.6
[M+Na]+ 278.999118 158.8
[M-H]- 255.002624 152.8
[M+NH4]+ 274.043723 167.2
[M+K]+ 294.973058 148.3
[M+H-H2O]+ 239.007160 146.0
[M+HCOO]- 301.008101 166.6
[M+CH3COO]- 315.023751 195.1
[M+Na-2H]- 276.984566 150.0
[M]+ 256.00935142 167.5
[M]- 256.01044858 167.5
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