CID 10964418

2,2-dimethyl-3-oxopropanenitrile

Structural Information

Molecular Formula
C5H7NO
SMILES
CC(C)(C=O)C#N
InChI
InChI=1S/C5H7NO/c1-5(2,3-6)4-7/h4H,1-2H3
InChIKey
JQKZAENSKMVRLS-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

97.052765 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 118.6
[M+Na]+ 120.04198 128.7
[M-H]- 96.045489 120.1
[M+NH4]+ 115.08659 140.0
[M+K]+ 136.01592 128.8
[M+H-H2O]+ 80.050025 108.6
[M+HCOO]- 142.05097 138.4
[M+CH3COO]- 156.06662 180.5
[M+Na-2H]- 118.02743 126.5
[M]+ 97.052216 114.9
[M]- 97.053314 114.9
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