CID 20648447

3-bromo-4-hydroxy-5-methylbenzonitrile

Structural Information

Molecular Formula
C8H6BrNO
SMILES
CC1=CC(=CC(=C1O)Br)C#N
InChI
InChI=1S/C8H6BrNO/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3,11H,1H3
InChIKey
ZPCAQKDCBYZOOE-UHFFFAOYSA-N
Compound name
3-bromo-4-hydroxy-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

210.96329 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 132.5
[M+Na]+ 233.952508 147.4
[M-H]- 209.956014 136.8
[M+NH4]+ 228.997113 152.6
[M+K]+ 249.926448 135.7
[M+H-H2O]+ 193.960550 126.7
[M+HCOO]- 255.961491 152.5
[M+CH3COO]- 269.977141 194.6
[M+Na-2H]- 231.937956 139.4
[M]+ 210.96274142 144.6
[M]- 210.96383858 144.6
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