CID 15515

4-acetyl-4-methylheptanedinitrile

Structural Information

Molecular Formula
C10H14N2O
SMILES
CC(=O)C(C)(CCC#N)CCC#N
InChI
InChI=1S/C10H14N2O/c1-9(13)10(2,5-3-7-11)6-4-8-12/h3-6H2,1-2H3
InChIKey
XWNSFEAWWGGSKJ-UHFFFAOYSA-N
Compound name
4-acetyl-4-methylheptanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11311
Patents

178.11061 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.11789 153.0
[M+Na]+ 201.09983 161.2
[M-H]- 177.10333 155.3
[M+NH4]+ 196.14443 166.4
[M+K]+ 217.07377 160.2
[M+H-H2O]+ 161.10787 138.9
[M+HCOO]- 223.10881 164.0
[M+CH3COO]- 237.12446 215.9
[M+Na-2H]- 199.08528 154.9
[M]+ 178.11006 146.6
[M]- 178.11116 146.6
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