CID 53328830

4-nitrobut-1-yne

Structural Information

Molecular Formula
C4H5NO2
SMILES
C#CCC[N+](=O)[O-]
InChI
InChI=1S/C4H5NO2/c1-2-3-4-5(6)7/h1H,3-4H2
InChIKey
ZCGJEIIMOWMWMU-UHFFFAOYSA-N
Compound name
4-nitrobut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

99.03203 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 120.0
[M+Na]+ 122.02125 129.7
[M-H]- 98.024754 120.1
[M+NH4]+ 117.06585 140.2
[M+K]+ 137.99519 125.5
[M+H-H2O]+ 82.029290 114.1
[M+HCOO]- 144.03023 140.0
[M+CH3COO]- 158.04588 171.1
[M+Na-2H]- 120.00670 127.5
[M]+ 99.031481 113.9
[M]- 99.032579 113.9
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