CID 137939172

Methyl 4-bromo-2-formyl-5-methylbenzoate

Structural Information

Molecular Formula
C10H9BrO3
SMILES
CC1=CC(=C(C=C1Br)C=O)C(=O)OC
InChI
InChI=1S/C10H9BrO3/c1-6-3-8(10(13)14-2)7(5-12)4-9(6)11/h3-5H,1-2H3
InChIKey
PGINTWWPEJADPL-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-formyl-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.97351 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98079 143.0
[M+Na]+ 278.96273 155.9
[M-H]- 254.96623 150.0
[M+NH4]+ 274.00733 164.2
[M+K]+ 294.93667 145.6
[M+H-H2O]+ 238.97077 143.2
[M+HCOO]- 300.97171 164.7
[M+CH3COO]- 314.98736 192.2
[M+Na-2H]- 276.94818 148.6
[M]+ 255.97296 165.0
[M]- 255.97406 165.0
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.