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

5
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 151.1
[M+Na]+ 263.02746 158.0
[M+NH4]+ 258.07206 160.4
[M+K]+ 279.00140 167.9
[M-H]- 239.03096 147.1
[M+Na-2H]- 261.01291 150.7
[M]+ 240.03769 153.3
[M]- 240.03879 153.3
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

patents stripe