CID 81434

4-methyl-2-nitro-1-nitrosobenzene

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]+ 167.045116 128.5
[M+Na]+ 189.027058 137.2
[M-H]- 165.030564 134.4
[M+NH4]+ 184.071663 149.0
[M+K]+ 205.000998 132.9
[M+H-H2O]+ 149.035100 127.2
[M+HCOO]- 211.036041 157.9
[M+CH3COO]- 225.051691 177.3
[M+Na-2H]- 187.012506 138.1
[M]+ 166.03729142 129.2
[M]- 166.03838858 129.2
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.