CID 350143

2-methyl-5-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

304
Patents

162.04292 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe