CID 67300287

3-bromo-5-(hydroxymethyl)benzonitrile

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1=C(C=C(C=C1C#N)Br)CO
InChI
InChI=1S/C8H6BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2
InChIKey
NDZGRXPTEKVBMA-UHFFFAOYSA-N
Compound name
3-bromo-5-(hydroxymethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

210.96329 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 136.7
[M+Na]+ 233.95251 141.1
[M+NH4]+ 228.99711 139.2
[M+K]+ 249.92645 137.7
[M-H]- 209.95601 131.2
[M+Na-2H]- 231.93796 138.6
[M]+ 210.96274 134.1
[M]- 210.96384 134.1
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