CID 165617444

1-(but-3-yn-1-yl)-3-nitrobenzene

Structural Information

Molecular Formula
C10H9NO2
SMILES
C#CCCC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO2/c1-2-3-5-9-6-4-7-10(8-9)11(12)13/h1,4,6-8H,3,5H2
InChIKey
PERXWKRYZNDKNJ-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.06332 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 142.4
[M+Na]+ 198.05254 151.9
[M-H]- 174.05604 144.5
[M+NH4]+ 193.09714 159.6
[M+K]+ 214.02648 144.4
[M+H-H2O]+ 158.06058 134.8
[M+HCOO]- 220.06152 161.8
[M+CH3COO]- 234.07717 184.0
[M+Na-2H]- 196.03799 148.3
[M]+ 175.06277 136.0
[M]- 175.06387 136.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.