CID 58298472

2-(4-bromo-3-methylphenyl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C11H12BrN
SMILES
CC1=C(C=CC(=C1)C(C)(C)C#N)Br
InChI
InChI=1S/C11H12BrN/c1-8-6-9(4-5-10(8)12)11(2,3)7-13/h4-6H,1-3H3
InChIKey
AZUKMMFEPRVVEF-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-methylphenyl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

237.0153 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02258 145.3
[M+Na]+ 260.00452 159.2
[M-H]- 236.00802 150.4
[M+NH4]+ 255.04912 165.1
[M+K]+ 275.97846 147.5
[M+H-H2O]+ 220.01256 139.3
[M+HCOO]- 282.01350 164.2
[M+CH3COO]- 296.02915 202.1
[M+Na-2H]- 257.98997 152.0
[M]+ 237.01475 157.9
[M]- 237.01585 157.9
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