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]+ 241.04552 147.2
[M+Na]+ 263.02746 154.7
[M-H]- 239.03096 150.5
[M+NH4]+ 258.07206 162.3
[M+K]+ 279.00140 145.3
[M+H-H2O]+ 223.03550 150.6
[M+HCOO]- 285.03644 171.2
[M+CH3COO]- 299.05209 180.6
[M+Na-2H]- 261.01291 153.5
[M]+ 240.03769 145.5
[M]- 240.03879 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