CID 116030

2,6-dihydroxy-4-methyl-3,5-dinitrosobenzoic acid

Structural Information

Molecular Formula
C8H6N2O6
SMILES
CC1=C(C(=C(C(=C1N=O)O)C(=O)O)O)N=O
InChI
InChI=1S/C8H6N2O6/c1-2-4(9-15)6(11)3(8(13)14)7(12)5(2)10-16/h11-12H,1H3,(H,13,14)
InChIKey
ZWLNSZOYUZCBFG-UHFFFAOYSA-N
Compound name
2,6-dihydroxy-4-methyl-3,5-dinitrosobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.02258 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.029856 139.3
[M+Na]+ 249.011798 149.4
[M-H]- 225.015304 143.4
[M+NH4]+ 244.056403 156.7
[M+K]+ 264.985738 149.2
[M+H-H2O]+ 209.019840 133.3
[M+HCOO]- 271.020781 165.4
[M+CH3COO]- 285.036431 193.5
[M+Na-2H]- 246.997246 143.7
[M]+ 226.02203142 143.3
[M]- 226.02312858 143.3
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.