CID 81434

3-nitro-4-nitrosotoluene

Structural Information

Molecular Formula
C7H6N2O3
SMILES
CC1=CC(=C(C=C1)N=O)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O3/c1-5-2-3-6(8-10)7(4-5)9(11)12/h2-4H,1H3
InChIKey
UORRERBFSRQJHQ-UHFFFAOYSA-N
Compound name
4-methyl-2-nitro-1-nitrosobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.03784 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.04512 129.7
[M+Na]+ 189.02706 143.2
[M+NH4]+ 184.07166 138.0
[M+K]+ 205.00100 140.0
[M-H]- 165.03056 133.7
[M+Na-2H]- 187.01251 137.0
[M]+ 166.03729 132.5
[M]- 166.03839 132.5
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

No patent data available for this compound.