CID 5272317

4-pyridinecarboxamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-n-(phenylmethyl)-, 1-oxide

Structural Information

Molecular Formula
C24H21N5O3S
SMILES
C1=CC=C(C=C1)CN(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4=CC=[N+](C=C4)[O-]
InChI
InChI=1S/C24H21N5O3S/c25-24-27-21(16-33-24)18-6-8-20(9-7-18)26-22(30)15-28(14-17-4-2-1-3-5-17)23(31)19-10-12-29(32)13-11-19/h1-13,16H,14-15H2,(H2,25,27)(H,26,30)
InChIKey
CDVKJMFEWYMORK-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzyl-1-oxidopyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.1365 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.14378 204.0
[M+Na]+ 482.12572 206.4
[M-H]- 458.12922 213.5
[M+NH4]+ 477.17032 208.9
[M+K]+ 498.09966 195.6
[M+H-H2O]+ 442.13376 196.9
[M+HCOO]- 504.13470 221.2
[M+CH3COO]- 518.15035 227.9
[M+Na-2H]- 480.11117 206.2
[M]+ 459.13595 201.3
[M]- 459.13705 201.3
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.