CID 3684804

4-(dimethylamino)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C9H10N2O4
SMILES
CN(C)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c1-10(2)7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5H,1-2H3,(H,12,13)
InChIKey
ZXBMWJZLUDXEPS-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

210.06406 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.071336 140.6
[M+Na]+ 233.053278 147.4
[M-H]- 209.056784 144.9
[M+NH4]+ 228.097883 158.3
[M+K]+ 249.027218 143.1
[M+H-H2O]+ 193.061320 139.1
[M+HCOO]- 255.062261 166.0
[M+CH3COO]- 269.077911 184.3
[M+Na-2H]- 231.038726 146.5
[M]+ 210.06351142 140.2
[M]- 210.06460858 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

literature stripe

Patent stripe

patents stripe