CID 239329

2,6-dimethyl-3-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
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 136.8
[M+Na]+ 218.04238 145.3
[M-H]- 194.04588 140.1
[M+NH4]+ 213.08698 155.2
[M+K]+ 234.01632 139.7
[M+H-H2O]+ 178.05042 136.3
[M+HCOO]- 240.05136 160.7
[M+CH3COO]- 254.06701 177.1
[M+Na-2H]- 216.02783 142.4
[M]+ 195.05261 136.4
[M]- 195.05371 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