CID 57201705

5-nitropent-1-yne

Structural Information

Molecular Formula
C5H7NO2
SMILES
C#CCCC[N+](=O)[O-]
InChI
InChI=1S/C5H7NO2/c1-2-3-4-5-6(7)8/h1H,3-5H2
InChIKey
YGIXNUGGWHVUHI-UHFFFAOYSA-N
Compound name
5-nitropent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

113.047676 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.05495 124.2
[M+Na]+ 136.03689 133.6
[M-H]- 112.04040 124.2
[M+NH4]+ 131.08150 143.9
[M+K]+ 152.01083 129.1
[M+H-H2O]+ 96.044936 118.2
[M+HCOO]- 158.04588 143.9
[M+CH3COO]- 172.06153 173.8
[M+Na-2H]- 134.02234 131.3
[M]+ 113.04713 118.4
[M]- 113.04822 118.4
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