CID 13725624

104583-33-7

Structural Information

Molecular Formula
C16H22N3O2
SMILES
CC1=CC(=O)N(C(=C1[N+]2=CC=CC=C2)O)CCCN(C)C
InChI
InChI=1S/C16H21N3O2/c1-13-12-14(20)19(11-7-8-17(2)3)16(21)15(13)18-9-5-4-6-10-18/h4-6,9-10,12H,7-8,11H2,1-3H3/p+1
InChIKey
XITGBAPJMIIYQP-UHFFFAOYSA-O
Compound name
1-[3-(dimethylamino)propyl]-6-hydroxy-4-methyl-5-pyridin-1-ium-1-ylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

288.1712 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17848 169.5
[M+Na]+ 311.16042 177.7
[M-H]- 287.16392 174.4
[M+NH4]+ 306.20502 182.4
[M+K]+ 327.13436 168.4
[M+H-H2O]+ 271.16846 162.9
[M+HCOO]- 333.16940 190.8
[M+CH3COO]- 347.18505 200.1
[M+Na-2H]- 309.14587 175.4
[M]+ 288.17065 171.4
[M]- 288.17175 171.4
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