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 149.0
[M+Na]+ 275.99944 163.0
[M-H]- 252.00294 153.1
[M+NH4]+ 271.04404 167.8
[M+K]+ 291.97338 151.2
[M+H-H2O]+ 236.00748 143.0
[M+HCOO]- 298.00842 166.7
[M+CH3COO]- 312.02407 202.0
[M+Na-2H]- 273.98489 154.5
[M]+ 253.00967 161.3
[M]- 253.01077 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