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

58
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 140.7
[M+Na]+ 232.05802 149.6
[M-H]- 208.06152 144.2
[M+NH4]+ 227.10262 158.8
[M+K]+ 248.03196 143.9
[M+H-H2O]+ 192.06606 140.2
[M+HCOO]- 254.06700 164.2
[M+CH3COO]- 268.08265 181.4
[M+Na-2H]- 230.04347 145.1
[M]+ 209.06825 141.0
[M]- 209.06935 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