CID 286735

830-499-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

11
References

229
Patents

163.06332 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.6
[M+Na]+ 186.05254 140.3
[M-H]- 162.05604 136.5
[M+NH4]+ 181.09714 152.7
[M+K]+ 202.02648 134.1
[M+H-H2O]+ 146.06058 131.7
[M+HCOO]- 208.06152 158.6
[M+CH3COO]- 222.07717 172.1
[M+Na-2H]- 184.03799 140.7
[M]+ 163.06277 131.1
[M]- 163.06387 131.1
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