CID 12226

Ethyl isocyanide

Structural Information

Molecular Formula
C3H5N
SMILES
CC[N+]#[C-]
InChI
InChI=1S/C3H5N/c1-3-4-2/h3H2,1H3
InChIKey
BPCWCZCOOFUXGQ-UHFFFAOYSA-N
Compound name
isocyanoethane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

578
Patents

55.0422 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 56.049476 107.4
[M+Na]+ 78.031418 120.3
[M+NH4]+ 73.076023 113.9
[M+K]+ 94.005358 113.0
[M-H]- 54.034924 102.2
[M+Na-2H]- 76.016866 111.1
[M]+ 55.041651 107.0
[M]- 55.042749 107.0
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