CID 58849

Malononitrile, (hexamethyleneiminemethylene)-

Structural Information

Molecular Formula
C10H13N3
SMILES
C1CCCN(CC1)C=C(C#N)C#N
InChI
InChI=1S/C10H13N3/c11-7-10(8-12)9-13-5-3-1-2-4-6-13/h9H,1-6H2
InChIKey
ABEFTTALBAWWAH-UHFFFAOYSA-N
Compound name
2-(azepan-1-ylmethylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

175.11095 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.118226 144.7
[M+Na]+ 198.100168 150.6
[M-H]- 174.103674 147.1
[M+NH4]+ 193.144773 155.8
[M+K]+ 214.074108 150.2
[M+H-H2O]+ 158.108210 129.4
[M+HCOO]- 220.109151 153.4
[M+CH3COO]- 234.124801 214.1
[M+Na-2H]- 196.085616 146.1
[M]+ 175.11040142 132.0
[M]- 175.11149858 132.0
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.