CID 138008243

Methyl 2,5-dibromo-3,4-dimethylbenzoate

Structural Information

Molecular Formula
C10H10Br2O2
SMILES
CC1=C(C=C(C(=C1C)Br)C(=O)OC)Br
InChI
InChI=1S/C10H10Br2O2/c1-5-6(2)9(12)7(4-8(5)11)10(13)14-3/h4H,1-3H3
InChIKey
PQZIMVBIXJTZEI-UHFFFAOYSA-N
Compound name
methyl 2,5-dibromo-3,4-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.90475 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.91203 143.8
[M+Na]+ 342.89397 155.8
[M-H]- 318.89747 151.1
[M+NH4]+ 337.93857 162.8
[M+K]+ 358.86791 140.7
[M+H-H2O]+ 302.90201 151.7
[M+HCOO]- 364.90295 159.6
[M+CH3COO]- 378.91860 208.2
[M+Na-2H]- 340.87942 148.7
[M]+ 319.90420 179.9
[M]- 319.90530 179.9
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

No patent data available for this compound.