CID 7855

Acrylonitrile

Structural Information

Molecular Formula
C3H3N
SMILES
C=CC#N
InChI
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
InChIKey
NLHHRLWOUZZQLW-UHFFFAOYSA-N
Compound name
prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1801
References

150187
Patents

53.02655 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 54.033826 104.8
[M+Na]+ 76.015768 115.4
[M-H]- 52.019274 106.4
[M+NH4]+ 71.060373 127.7
[M+K]+ 91.989708 115.1
[M+H-H2O]+ 36.023810 94.8
[M+HCOO]- 98.024751 126.4
[M+CH3COO]- 112.04040 173.1
[M+Na-2H]- 74.001216 113.6
[M]+ 53.026001 99.6
[M]- 53.027099 99.6
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