CID 69430

Pyruvonitrile

Structural Information

Molecular Formula
C3H3NO
SMILES
CC(=O)C#N
InChI
InChI=1S/C3H3NO/c1-3(5)2-4/h1H3
InChIKey
QLDHWVVRQCGZLE-UHFFFAOYSA-N
Compound name
acetyl cyanide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

2689
Patents

69.02146 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 70.028736 108.5
[M+Na]+ 92.010678 118.7
[M-H]- 68.014184 110.0
[M+NH4]+ 87.055283 130.7
[M+K]+ 107.98462 119.3
[M+H-H2O]+ 52.018720 98.2
[M+HCOO]- 114.01966 129.3
[M+CH3COO]- 128.03531 175.6
[M+Na-2H]- 89.996126 115.9
[M]+ 69.020911 103.9
[M]- 69.022009 103.9
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