CID 21018

3-bromo-5-tert-butyl-4-hydroxybenzonitrile

Structural Information

Molecular Formula
C11H12BrNO
SMILES
CC(C)(C)C1=C(C(=CC(=C1)C#N)Br)O
InChI
InChI=1S/C11H12BrNO/c1-11(2,3)8-4-7(6-13)5-9(12)10(8)14/h4-5,14H,1-3H3
InChIKey
VNGBEYAOVIWICC-UHFFFAOYSA-N
Compound name
3-bromo-5-tert-butyl-4-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

253.01022 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.01750 147.5
[M+Na]+ 275.99944 151.3
[M+NH4]+ 271.04404 149.3
[M+K]+ 291.97338 148.5
[M-H]- 252.00294 141.5
[M+Na-2H]- 273.98489 148.5
[M]+ 253.00967 144.7
[M]- 253.01077 144.7
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