CID 16044347

2,4-dimethyl-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C9H8N2O6
SMILES
CC1=C(C(=C(C=C1C(=O)O)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3,(H,12,13)
InChIKey
OKNMMXSNHQCDPF-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.03824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.045516 147.2
[M+Na]+ 263.027458 154.7
[M-H]- 239.030964 150.5
[M+NH4]+ 258.072063 162.3
[M+K]+ 279.001398 145.3
[M+H-H2O]+ 223.035500 150.6
[M+HCOO]- 285.036441 171.2
[M+CH3COO]- 299.052091 180.6
[M+Na-2H]- 261.012906 153.5
[M]+ 240.03769142 145.5
[M]- 240.03878858 145.5
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

patents stripe