CID 118753246

Chembl3527090

Structural Information

Molecular Formula

C₂₁H₂₁N₅O₂

SMILES

CCC1=C(C(=NC(=N1)N)N)C#CCC2=C(C=CC(=C2)C3=CC=[N+](C=C3)[O-])OC

InChI

InChI=1S/C21H21N5O2/c1-3-18-17(20(22)25-21(23)24-18)6-4-5-16-13-15(7-8-19(16)28-2)14-9-11-26(27)12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,24,25)

InChIKey

OXFSNJXCPBQPFH-UHFFFAOYSA-N

Compound name

6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]prop-1-ynyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 375.16953 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	376.176806	197.6
[M+Na]+	398.158748	206.1
[M-H]-	374.162254	197.9
[M+NH4]+	393.203353	201.8
[M+K]+	414.132688	193.2
[M+H-H2O]+	358.166790	183.8
[M+HCOO]-	420.167731	210.2
[M+CH3COO]-	434.183381	218.5
[M+Na-2H]-	396.144196	198.8
[M]+	375.16898142	188.6
[M]-	375.17007858	188.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.