CID 96235

4-methyl-2-nitrobenzonitrile

Structural Information

Molecular Formula
C8H6N2O2
SMILES
CC1=CC(=C(C=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3
InChIKey
QGBSLPHQCUIZKK-UHFFFAOYSA-N
Compound name
4-methyl-2-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

253
Patents

162.04292 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.050196 136.5
[M+Na]+ 185.032138 146.8
[M-H]- 161.035644 140.2
[M+NH4]+ 180.076743 154.6
[M+K]+ 201.006078 140.9
[M+H-H2O]+ 145.040180 128.7
[M+HCOO]- 207.041121 158.5
[M+CH3COO]- 221.056771 186.2
[M+Na-2H]- 183.017586 143.4
[M]+ 162.04237142 130.6
[M]- 162.04346858 130.6
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

patents stripe