CID 112322

3-{[3-(dimethylamino)propyl]amino}propanenitrile

Structural Information

Molecular Formula
C8H17N3
SMILES
CN(C)CCCNCCC#N
InChI
InChI=1S/C8H17N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-4,6-8H2,1-2H3
InChIKey
YALMGFWDBZZMMB-UHFFFAOYSA-N
Compound name
3-[3-(dimethylamino)propylamino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

155.14224 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.149516 134.6
[M+Na]+ 178.131458 141.2
[M-H]- 154.134964 136.2
[M+NH4]+ 173.176063 153.6
[M+K]+ 194.105398 141.7
[M+H-H2O]+ 138.139500 122.2
[M+HCOO]- 200.140441 156.5
[M+CH3COO]- 214.156091 199.4
[M+Na-2H]- 176.116906 140.2
[M]+ 155.14169142 131.2
[M]- 155.14278858 131.2
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