CID 249413

3,5-dimethyl-4-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
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

literature stripe

Patent stripe

patents stripe