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]+ 227.02986 139.3
[M+Na]+ 249.01180 149.4
[M-H]- 225.01530 143.4
[M+NH4]+ 244.05640 156.7
[M+K]+ 264.98574 149.2
[M+H-H2O]+ 209.01984 133.3
[M+HCOO]- 271.02078 165.4
[M+CH3COO]- 285.03643 193.5
[M+Na-2H]- 246.99725 143.7
[M]+ 226.02203 143.3
[M]- 226.02313 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.