CID 674135

Trans-4-methyl-beta-nitrostyrene

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/b7-6+
InChIKey
JSPNBERPFLONRX-VOTSOKGWSA-N
Compound name
1-methyl-4-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

241
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.