CID 79421054

Methyl 5-bromo-3-iodo-2-methylbenzoate

Structural Information

Molecular Formula
C9H8BrIO2
SMILES
CC1=C(C=C(C=C1I)Br)C(=O)OC
InChI
InChI=1S/C9H8BrIO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,1-2H3
InChIKey
MNRJEGYAUYBNRW-UHFFFAOYSA-N
Compound name
methyl 5-bromo-3-iodo-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

353.87524 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.88252 151.6
[M+Na]+ 376.86446 157.5
[M-H]- 352.86796 151.8
[M+NH4]+ 371.90906 168.4
[M+K]+ 392.83840 153.1
[M+H-H2O]+ 336.87250 148.2
[M+HCOO]- 398.87344 168.1
[M+CH3COO]- 412.88909 198.6
[M+Na-2H]- 374.84991 145.7
[M]+ 353.87469 168.9
[M]- 353.87579 168.9
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

patents stripe