CID 536905

2-methyl-3-oxobutanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

97.052765 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 117.7
[M+Na]+ 120.04198 127.1
[M-H]- 96.045489 119.1
[M+NH4]+ 115.08659 138.9
[M+K]+ 136.01592 127.4
[M+H-H2O]+ 80.050025 107.2
[M+HCOO]- 142.05097 137.1
[M+CH3COO]- 156.06662 181.8
[M+Na-2H]- 118.02743 123.0
[M]+ 97.052216 113.2
[M]- 97.053314 113.2
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