CID 12807

2-nitro-1-phenylpropene

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC(=CC1=CC=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
WGSVFWFSJDAYBM-UHFFFAOYSA-N
Compound name
2-nitroprop-1-enylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

256
Patents

163.06332 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 133.1
[M+Na]+ 186.05254 139.6
[M-H]- 162.05604 136.8
[M+NH4]+ 181.09714 152.8
[M+K]+ 202.02648 133.9
[M+H-H2O]+ 146.06058 132.1
[M+HCOO]- 208.06152 158.2
[M+CH3COO]- 222.07717 171.8
[M+Na-2H]- 184.03799 140.7
[M]+ 163.06277 130.6
[M]- 163.06387 130.6
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