CID 137740

3-isocyanoprop-1-ene

Structural Information

Molecular Formula
C4H5N
SMILES
C=CC[N+]#[C-]
InChI
InChI=1S/C4H5N/c1-3-4-5-2/h3H,1,4H2
InChIKey
LXJDXBGQVSHLOJ-UHFFFAOYSA-N
Compound name
3-isocyanoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

729
Patents

67.0422 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 68.049476 114.4
[M+Na]+ 90.031418 124.4
[M-H]- 66.034924 114.5
[M+NH4]+ 85.076023 136.0
[M+K]+ 106.00536 119.0
[M+H-H2O]+ 50.039460 109.0
[M+HCOO]- 112.04040 134.8
[M+CH3COO]- 126.05605 167.3
[M+Na-2H]- 88.016866 122.9
[M]+ 67.041651 106.4
[M]- 67.042749 106.4
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