CID 21395

4,4-diacetylheptanedinitrile

Structural Information

Molecular Formula
C11H14N2O2
SMILES
CC(=O)C(CCC#N)(CCC#N)C(=O)C
InChI
InChI=1S/C11H14N2O2/c1-9(14)11(10(2)15,5-3-7-12)6-4-8-13/h3-6H2,1-2H3
InChIKey
QDIYYSFUYAGTHN-UHFFFAOYSA-N
Compound name
4,4-diacetylheptanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

206.10553 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.112806 158.9
[M+Na]+ 229.094748 166.7
[M-H]- 205.098254 161.0
[M+NH4]+ 224.139353 171.4
[M+K]+ 245.068688 165.8
[M+H-H2O]+ 189.102790 144.6
[M+HCOO]- 251.103731 169.3
[M+CH3COO]- 265.119381 219.0
[M+Na-2H]- 227.080196 159.5
[M]+ 206.10498142 152.7
[M]- 206.10607858 152.7
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