CID 20510518

3-bromo-4-formylbenzonitrile

Structural Information

Molecular Formula
C8H4BrNO
SMILES
C1=CC(=C(C=C1C#N)Br)C=O
InChI
InChI=1S/C8H4BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H
InChIKey
ADHKMYHLJHBOKB-UHFFFAOYSA-N
Compound name
3-bromo-4-formylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

208.94763 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.95491 130.9
[M+Na]+ 231.93685 145.8
[M-H]- 207.94035 136.1
[M+NH4]+ 226.98145 151.4
[M+K]+ 247.91079 134.2
[M+H-H2O]+ 191.94489 124.8
[M+HCOO]- 253.94583 152.3
[M+CH3COO]- 267.96148 195.1
[M+Na-2H]- 229.92230 138.9
[M]+ 208.94708 143.7
[M]- 208.94818 143.7
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