CID 6187464

Cinnamonitrile, o-nitro-

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

36
Patents

174.04292 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.050196 141.7
[M+Na]+ 197.032138 151.2
[M-H]- 173.035644 145.0
[M+NH4]+ 192.076743 159.1
[M+K]+ 213.006078 144.3
[M+H-H2O]+ 157.040180 133.5
[M+HCOO]- 219.041121 163.6
[M+CH3COO]- 233.056771 186.4
[M+Na-2H]- 195.017586 148.5
[M]+ 174.04237142 135.1
[M]- 174.04346858 135.1
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