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]+ 196.060436 136.8
[M+Na]+ 218.042378 145.3
[M-H]- 194.045884 140.1
[M+NH4]+ 213.086983 155.2
[M+K]+ 234.016318 139.7
[M+H-H2O]+ 178.050420 136.3
[M+HCOO]- 240.051361 160.7
[M+CH3COO]- 254.067011 177.1
[M+Na-2H]- 216.027826 142.4
[M]+ 195.05261142 136.4
[M]- 195.05370858 136.4
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