CID 286735

1-methyl-4-(2-nitroethenyl)benzene

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

220
Patents

163.06332 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 132.6
[M+Na]+ 186.052538 140.3
[M-H]- 162.056044 136.5
[M+NH4]+ 181.097143 152.7
[M+K]+ 202.026478 134.1
[M+H-H2O]+ 146.060580 131.7
[M+HCOO]- 208.061521 158.6
[M+CH3COO]- 222.077171 172.1
[M+Na-2H]- 184.037986 140.7
[M]+ 163.06277142 131.1
[M]- 163.06386858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.