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]+ 254.017496 149.0
[M+Na]+ 275.999438 163.0
[M-H]- 252.002944 153.1
[M+NH4]+ 271.044043 167.8
[M+K]+ 291.973378 151.2
[M+H-H2O]+ 236.007480 143.0
[M+HCOO]- 298.008421 166.7
[M+CH3COO]- 312.024071 202.0
[M+Na-2H]- 273.984886 154.5
[M]+ 253.00967142 161.3
[M]- 253.01076858 161.3
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