CID 28428322

928649-00-7

Structural Information

Molecular Formula
C12H16N2
SMILES
CC(C)CNCC1=CC=C(C=C1)C#N
InChI
InChI=1S/C12H16N2/c1-10(2)8-14-9-12-5-3-11(7-13)4-6-12/h3-6,10,14H,8-9H2,1-2H3
InChIKey
JOCMXJYQSOOYOJ-UHFFFAOYSA-N
Compound name
4-[(2-methylpropylamino)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

188.13135 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.138626 145.4
[M+Na]+ 211.120568 153.5
[M-H]- 187.124074 148.3
[M+NH4]+ 206.165173 162.9
[M+K]+ 227.094508 150.3
[M+H-H2O]+ 171.128610 132.7
[M+HCOO]- 233.129551 165.3
[M+CH3COO]- 247.145201 200.0
[M+Na-2H]- 209.106016 149.8
[M]+ 188.13080142 140.2
[M]- 188.13189858 140.2
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