CID 112127

Einecs 273-477-8

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.