CID 56035

90088-72-5

Structural Information

Molecular Formula
C8H13N3
SMILES
CC(CC#N)NC(C)CC#N
InChI
InChI=1S/C8H13N3/c1-7(3-5-9)11-8(2)4-6-10/h7-8,11H,3-4H2,1-2H3
InChIKey
XCZJUCJIQIXSBZ-UHFFFAOYSA-N
Compound name
3-(1-cyanopropan-2-ylamino)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

151.11095 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.11823 146.6
[M+Na]+ 174.10017 153.9
[M-H]- 150.10367 148.5
[M+NH4]+ 169.14477 160.2
[M+K]+ 190.07411 153.5
[M+H-H2O]+ 134.10821 132.0
[M+HCOO]- 196.10915 158.5
[M+CH3COO]- 210.12480 214.9
[M+Na-2H]- 172.08562 148.1
[M]+ 151.11040 138.5
[M]- 151.11150 138.5
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.