CID 118752997

Chembl3526251

Structural Information

Molecular Formula
C21H21N5O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CCC2=CC(=CC(=C2)OC)C3=CC=[N+](C=C3)[O-]
InChI
InChI=1S/C21H21N5O2/c1-3-19-18(20(22)25-21(23)24-19)6-4-5-14-11-16(13-17(12-14)28-2)15-7-9-26(27)10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,24,25)
InChIKey
MFLQOQCFTFKHBW-UHFFFAOYSA-N
Compound name
6-ethyl-5-[3-[3-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17681 193.2
[M+Na]+ 398.15875 208.5
[M+NH4]+ 393.20335 195.7
[M+K]+ 414.13269 199.5
[M-H]- 374.16225 191.2
[M+Na-2H]- 396.14420 197.7
[M]+ 375.16898 194.0
[M]- 375.17008 194.0
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

No patent data available for this compound.