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

230
Patents

162.04292 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05020 136.5
[M+Na]+ 185.03214 146.8
[M-H]- 161.03564 140.2
[M+NH4]+ 180.07674 154.6
[M+K]+ 201.00608 140.9
[M+H-H2O]+ 145.04018 128.7
[M+HCOO]- 207.04112 158.5
[M+CH3COO]- 221.05677 186.2
[M+Na-2H]- 183.01759 143.4
[M]+ 162.04237 130.6
[M]- 162.04347 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