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

15
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 145.7
[M+Na]+ 278.99912 150.0
[M+NH4]+ 274.04372 150.4
[M+K]+ 294.97306 150.1
[M-H]- 255.00262 146.3
[M+Na-2H]- 276.98457 148.6
[M]+ 256.00935 145.3
[M]- 256.01045 145.3
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