CID 20428669

Methyl 2-bromo-5-methoxy-4-methylbenzoate

Structural Information

Molecular Formula
C10H11BrO3
SMILES
CC1=CC(=C(C=C1OC)C(=O)OC)Br
InChI
InChI=1S/C10H11BrO3/c1-6-4-8(11)7(10(12)14-3)5-9(6)13-2/h4-5H,1-3H3
InChIKey
PVSLEQAPQWFIEI-UHFFFAOYSA-N
Compound name
methyl 2-bromo-5-methoxy-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

257.98917 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99645 144.9
[M+Na]+ 280.97839 157.5
[M-H]- 256.98189 151.9
[M+NH4]+ 276.02299 166.1
[M+K]+ 296.95233 147.7
[M+H-H2O]+ 240.98643 145.0
[M+HCOO]- 302.98737 166.4
[M+CH3COO]- 317.00302 193.0
[M+Na-2H]- 278.96384 150.4
[M]+ 257.98862 167.5
[M]- 257.98972 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