CID 4547414

Benzene, 1-(1,3-butadienyl)-4-nitro-

Structural Information

Molecular Formula
C10H9NO2
SMILES
C=CC=CC1=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/h2-8H,1H2
InChIKey
RUUPCAXJXOKICB-UHFFFAOYSA-N
Compound name
1-buta-1,3-dienyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

175.06332 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 136.2
[M+Na]+ 198.052538 143.7
[M-H]- 174.056044 140.0
[M+NH4]+ 193.097143 155.8
[M+K]+ 214.026478 136.7
[M+H-H2O]+ 158.060580 135.2
[M+HCOO]- 220.061521 162.1
[M+CH3COO]- 234.077171 174.2
[M+Na-2H]- 196.037986 143.8
[M]+ 175.06277142 134.4
[M]- 175.06386858 134.4
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