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

65
Patents

209.0688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.076076 140.7
[M+Na]+ 232.058018 149.6
[M-H]- 208.061524 144.2
[M+NH4]+ 227.102623 158.8
[M+K]+ 248.031958 143.9
[M+H-H2O]+ 192.066060 140.2
[M+HCOO]- 254.067001 164.2
[M+CH3COO]- 268.082651 181.4
[M+Na-2H]- 230.043466 145.1
[M]+ 209.06825142 141.0
[M]- 209.06934858 141.0
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