CID 57298613

1-(but-3-yn-1-yl)-4-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

175.06332 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 142.4
[M+Na]+ 198.052538 151.9
[M-H]- 174.056044 144.5
[M+NH4]+ 193.097143 159.6
[M+K]+ 214.026478 144.4
[M+H-H2O]+ 158.060580 134.8
[M+HCOO]- 220.061521 161.8
[M+CH3COO]- 234.077171 184.0
[M+Na-2H]- 196.037986 148.3
[M]+ 175.06277142 136.0
[M]- 175.06386858 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

patents stripe