CID 3022998

Einecs 300-511-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

211.20485 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.212126 155.4
[M+Na]+ 234.194068 160.4
[M-H]- 210.197574 154.9
[M+NH4]+ 229.238673 171.6
[M+K]+ 250.168008 159.5
[M+H-H2O]+ 194.202110 143.1
[M+HCOO]- 256.203051 172.7
[M+CH3COO]- 270.218701 207.5
[M+Na-2H]- 232.179516 157.8
[M]+ 211.20430142 150.0
[M]- 211.20539858 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

patents stripe