CID 3058644

3-pyridinecarboxylic acid, 2-((3-nitrophenyl)amino)-, 3-(dimethylamino)propyl ester, monohydrochloride

Structural Information

Molecular Formula
C17H20N4O4
SMILES
CN(C)CCCOC(=O)C1=C(N=CC=C1)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H20N4O4/c1-20(2)10-5-11-25-17(22)15-8-4-9-18-16(15)19-13-6-3-7-14(12-13)21(23)24/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,18,19)
InChIKey
YDOZJOQTNCDEBF-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 2-(3-nitroanilino)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.14847 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15575 178.8
[M+Na]+ 367.13769 182.1
[M-H]- 343.14119 185.0
[M+NH4]+ 362.18229 189.2
[M+K]+ 383.11163 176.2
[M+H-H2O]+ 327.14573 173.0
[M+HCOO]- 389.14667 203.8
[M+CH3COO]- 403.16232 213.8
[M+Na-2H]- 365.12314 184.6
[M]+ 344.14792 179.8
[M]- 344.14902 179.8
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

No patent data available for this compound.