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

63
Patents

238.95819 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.965466 138.8
[M+Na]+ 261.947408 152.9
[M-H]- 237.950914 143.8
[M+NH4]+ 256.992013 158.1
[M+K]+ 277.921348 142.0
[M+H-H2O]+ 221.955450 132.2
[M+HCOO]- 283.956391 159.2
[M+CH3COO]- 297.972041 199.5
[M+Na-2H]- 259.932856 145.0
[M]+ 238.95764142 152.3
[M]- 238.95873858 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