CID 11522359

2,2'-(5-bromomethyl-1,3-phenylene)di(2-methylpropiononitrile)

Structural Information

Molecular Formula
C15H17BrN2
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CBr)C(C)(C)C#N
InChI
InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
InChIKey
IHXHGCDOJLOZML-UHFFFAOYSA-N
Compound name
2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

304.0575 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06478 172.5
[M+Na]+ 327.04672 184.3
[M-H]- 303.05022 175.9
[M+NH4]+ 322.09132 184.9
[M+K]+ 343.02066 174.0
[M+H-H2O]+ 287.05476 161.7
[M+HCOO]- 349.05570 184.4
[M+CH3COO]- 363.07135 228.3
[M+Na-2H]- 325.03217 174.5
[M]+ 304.05695 177.3
[M]- 304.05805 177.3
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