CID 12623345

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

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC1=CC=CC=C1/C=C/[N+](=O)[O-]
InChI
InChI=1S/C9H9NO2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3/b7-6+
InChIKey
HOATZZMHBCWHOJ-VOTSOKGWSA-N
Compound name
1-methyl-2-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

163.06332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.2
[M+Na]+ 186.05254 146.3
[M+NH4]+ 181.09714 141.1
[M+K]+ 202.02648 141.8
[M-H]- 162.05604 135.9
[M+Na-2H]- 184.03799 139.5
[M]+ 163.06277 135.2
[M]- 163.06387 135.2
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