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

13
Patents

188.13135 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.13863 145.4
[M+Na]+ 211.12057 153.5
[M-H]- 187.12407 148.3
[M+NH4]+ 206.16517 162.9
[M+K]+ 227.09451 150.3
[M+H-H2O]+ 171.12861 132.7
[M+HCOO]- 233.12955 165.3
[M+CH3COO]- 247.14520 200.0
[M+Na-2H]- 209.10602 149.8
[M]+ 188.13080 140.2
[M]- 188.13190 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