CID 109365

68426-03-9

Structural Information

Molecular Formula
C12H25N3
SMILES
CC(CC(C)(C)CCN)CNCCC#N
InChI
InChI=1S/C12H25N3/c1-11(10-15-8-4-6-13)9-12(2,3)5-7-14/h11,15H,4-5,7-10,14H2,1-3H3
InChIKey
KMSHUCQEMCGTFX-UHFFFAOYSA-N
Compound name
3-[(6-amino-2,4,4-trimethylhexyl)amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

211.20485 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.21213 155.4
[M+Na]+ 234.19407 160.4
[M-H]- 210.19757 154.9
[M+NH4]+ 229.23867 171.6
[M+K]+ 250.16801 159.5
[M+H-H2O]+ 194.20211 143.1
[M+HCOO]- 256.20305 172.7
[M+CH3COO]- 270.21870 207.5
[M+Na-2H]- 232.17952 157.8
[M]+ 211.20430 150.0
[M]- 211.20540 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe