CID 624016

Methyl 3,5-dibromo-4-methylbenzoate

Structural Information

Molecular Formula
C9H8Br2O2
SMILES
CC1=C(C=C(C=C1Br)C(=O)OC)Br
InChI
InChI=1S/C9H8Br2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
InChIKey
SRLAXDDPVYZYNI-UHFFFAOYSA-N
Compound name
methyl 3,5-dibromo-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

79
Patents

305.8891 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.89638 140.7
[M+Na]+ 328.87832 152.4
[M-H]- 304.88182 147.9
[M+NH4]+ 323.92292 160.0
[M+K]+ 344.85226 137.5
[M+H-H2O]+ 288.88636 148.7
[M+HCOO]- 350.88730 156.8
[M+CH3COO]- 364.90295 205.1
[M+Na-2H]- 326.86377 146.6
[M]+ 305.88855 176.3
[M]- 305.88965 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe