CID 67300287

3-bromo-5-cyanobenzyl alcohol

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 133.2
[M+Na]+ 233.95251 147.3
[M-H]- 209.95601 137.1
[M+NH4]+ 228.99711 153.0
[M+K]+ 249.92645 135.5
[M+H-H2O]+ 193.96055 127.1
[M+HCOO]- 255.96149 153.1
[M+CH3COO]- 269.97714 193.7
[M+Na-2H]- 231.93796 140.6
[M]+ 210.96274 144.9
[M]- 210.96384 144.9
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