CID 31349

4-acetyl-4-(2-cyanoethyl)heptanedinitrile

Structural Information

Molecular Formula
C12H15N3O
SMILES
CC(=O)C(CCC#N)(CCC#N)CCC#N
InChI
InChI=1S/C12H15N3O/c1-11(16)12(5-2-8-13,6-3-9-14)7-4-10-15/h2-7H2,1H3
InChIKey
JEQZAEPYFGSAIF-UHFFFAOYSA-N
Compound name
4-acetyl-4-(2-cyanoethyl)heptanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

217.1215 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.128776 168.5
[M+Na]+ 240.110718 174.8
[M-H]- 216.114224 171.9
[M+NH4]+ 235.155323 175.9
[M+K]+ 256.084658 173.5
[M+H-H2O]+ 200.118760 155.9
[M+HCOO]- 262.119701 173.2
[M+CH3COO]- 276.135351 237.0
[M+Na-2H]- 238.096166 167.1
[M]+ 217.12095142 161.9
[M]- 217.12204858 161.9
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