CID 212525

Bo 738 hydrochloride

Structural Information

Molecular Formula
C13H18N2
SMILES
CC(C)(CC1=CC=CC=C1)NCCC#N
InChI
InChI=1S/C13H18N2/c1-13(2,15-10-6-9-14)11-12-7-4-3-5-8-12/h3-5,7-8,15H,6,10-11H2,1-2H3
InChIKey
ZRTIQCGGFSLOFY-UHFFFAOYSA-N
Compound name
3-[(2-methyl-1-phenylpropan-2-yl)amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

202.147 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.154276 151.8
[M+Na]+ 225.136218 159.3
[M-H]- 201.139724 154.4
[M+NH4]+ 220.180823 168.6
[M+K]+ 241.110158 155.8
[M+H-H2O]+ 185.144260 139.1
[M+HCOO]- 247.145201 170.8
[M+CH3COO]- 261.160851 201.3
[M+Na-2H]- 223.121666 157.8
[M]+ 202.14645142 146.7
[M]- 202.14754858 146.7
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

No patent data available for this compound.