CID 8167077

2,4,6-trimethyl-3-nitrobenzoic acid

Structural Information

Molecular Formula
C10H11NO4
SMILES
CC1=CC(=C(C(=C1C(=O)O)C)[N+](=O)[O-])C
InChI
InChI=1S/C10H11NO4/c1-5-4-6(2)9(11(14)15)7(3)8(5)10(12)13/h4H,1-3H3,(H,12,13)
InChIKey
MNCAEAPELOWRRK-UHFFFAOYSA-N
Compound name
2,4,6-trimethyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

209.0688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 142.5
[M+Na]+ 232.05802 155.5
[M+NH4]+ 227.10262 149.4
[M+K]+ 248.03196 153.6
[M-H]- 208.06152 144.5
[M+Na-2H]- 230.04347 146.9
[M]+ 209.06825 144.7
[M]- 209.06935 144.7
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