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]+ 211.970566 133.2
[M+Na]+ 233.952508 147.3
[M-H]- 209.956014 137.1
[M+NH4]+ 228.997113 153.0
[M+K]+ 249.926448 135.5
[M+H-H2O]+ 193.960550 127.1
[M+HCOO]- 255.961491 153.1
[M+CH3COO]- 269.977141 193.7
[M+Na-2H]- 231.937956 140.6
[M]+ 210.96274142 144.9
[M]- 210.96383858 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