CID 20658879

2,3-dimethyl-6-nitrobenzoic acid

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])C(=O)O)C
InChI
InChI=1S/C9H9NO4/c1-5-3-4-7(10(13)14)8(6(5)2)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
ZBDQMAHZWQQWSG-UHFFFAOYSA-N
Compound name
2,3-dimethyl-6-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

195.05316 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.0
[M+Na]+ 218.04238 150.9
[M+NH4]+ 213.08698 145.2
[M+K]+ 234.01632 149.0
[M-H]- 194.04588 140.0
[M+Na-2H]- 216.02783 142.9
[M]+ 195.05261 140.2
[M]- 195.05371 140.2
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