CID 140560

4-cyano-1-butyne

Structural Information

Molecular Formula
C5H5N
SMILES
C#CCCC#N
InChI
InChI=1S/C5H5N/c1-2-3-4-5-6/h1H,3-4H2
InChIKey
VMUWIDHKAIGONP-UHFFFAOYSA-N
Compound name
pent-4-ynenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

79.0422 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 80.049476 128.0
[M+Na]+ 102.031418 138.1
[M-H]- 78.034924 130.0
[M+NH4]+ 97.076023 144.0
[M+K]+ 118.005358 136.4
[M+H-H2O]+ 62.039460 115.0
[M+HCOO]- 124.040401 140.1
[M+CH3COO]- 138.056051 200.2
[M+Na-2H]- 100.016866 132.5
[M]+ 79.04165142 120.4
[M]- 79.04274858 120.4
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