CID 6187464

O-nitrocinnamonitrile

Structural Information

Molecular Formula
C9H6N2O2
SMILES
C1=CC=C(C(=C1)/C=C/C#N)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O2/c10-7-3-5-8-4-1-2-6-9(8)11(12)13/h1-6H/b5-3+
InChIKey
PYFAAUHTCQDTSQ-HWKANZROSA-N
Compound name
(E)-3-(2-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

174.04292 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.05020 137.9
[M+Na]+ 197.03214 150.8
[M+NH4]+ 192.07674 142.7
[M+K]+ 213.00608 143.3
[M-H]- 173.03564 133.8
[M+Na-2H]- 195.01759 142.0
[M]+ 174.04237 137.6
[M]- 174.04347 137.6
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