CID 354969

N-(cyanomethyl)acetamide

Structural Information

Molecular Formula
C4H6N2O
SMILES
CC(=O)NCC#N
InChI
InChI=1S/C4H6N2O/c1-4(7)6-3-2-5/h3H2,1H3,(H,6,7)
InChIKey
LHWCUMYXUCPQSZ-UHFFFAOYSA-N
Compound name
N-(cyanomethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

343
Patents

98.04801 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.055286 118.0
[M+Na]+ 121.03723 127.0
[M-H]- 97.040734 119.2
[M+NH4]+ 116.08183 138.8
[M+K]+ 137.01117 127.4
[M+H-H2O]+ 81.045270 107.0
[M+HCOO]- 143.04621 139.3
[M+CH3COO]- 157.06186 182.0
[M+Na-2H]- 119.02268 124.8
[M]+ 98.047461 112.9
[M]- 98.048559 112.9
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