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]+ 257.01718 145.6
[M+Na]+ 278.99912 158.8
[M-H]- 255.00262 152.8
[M+NH4]+ 274.04372 167.2
[M+K]+ 294.97306 148.3
[M+H-H2O]+ 239.00716 146.0
[M+HCOO]- 301.00810 166.6
[M+CH3COO]- 315.02375 195.1
[M+Na-2H]- 276.98457 150.0
[M]+ 256.00935 167.5
[M]- 256.01045 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