CID 21942615

Methyl 3-bromo-5-cyanobenzoate

Structural Information

Molecular Formula
C9H6BrNO2
SMILES
COC(=O)C1=CC(=CC(=C1)C#N)Br
InChI
InChI=1S/C9H6BrNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3
InChIKey
DNNTVDNUUQKALF-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-cyanobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

238.95819 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.96547 138.8
[M+Na]+ 261.94741 152.9
[M-H]- 237.95091 143.8
[M+NH4]+ 256.99201 158.1
[M+K]+ 277.92135 142.0
[M+H-H2O]+ 221.95545 132.2
[M+HCOO]- 283.95639 159.2
[M+CH3COO]- 297.97204 199.5
[M+Na-2H]- 259.93286 145.0
[M]+ 238.95764 152.3
[M]- 238.95874 152.3
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