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]+ 211.97057 132.5
[M+Na]+ 233.95251 147.4
[M-H]- 209.95601 136.8
[M+NH4]+ 228.99711 152.6
[M+K]+ 249.92645 135.7
[M+H-H2O]+ 193.96055 126.7
[M+HCOO]- 255.96149 152.5
[M+CH3COO]- 269.97714 194.6
[M+Na-2H]- 231.93796 139.4
[M]+ 210.96274 144.6
[M]- 210.96384 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