CID 134440371

2167832-71-3

Structural Information

Molecular Formula
C13H10N2O
SMILES
CC(C#N)C(=O)C12C3C4C1C5C2C3C45C#N
InChI
InChI=1S/C13H10N2O/c1-4(2-14)11(16)13-8-5-9(13)7-10(13)6(8)12(5,7)3-15/h4-10H,1H3
InChIKey
UREVHMRGRXAASF-UHFFFAOYSA-N
Compound name
4-(2-cyanopropanoyl)cubane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

210.07932 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.086596 177.5
[M+Na]+ 233.068538 178.3
[M-H]- 209.072044 180.9
[M+NH4]+ 228.113143 175.1
[M+K]+ 249.042478 183.5
[M+H-H2O]+ 193.076580 167.1
[M+HCOO]- 255.077521 177.9
[M+CH3COO]- 269.093171 261.3
[M+Na-2H]- 231.053986 173.8
[M]+ 210.07877142 188.0
[M]- 210.07986858 188.0
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

patents stripe