CID 118753281

Chembl3527261

Structural Information

Molecular Formula
C21H21N5O2
SMILES
CC1=C(C(=NC(=N1)N)N)C#CC(C)C2=CC(=CC(=C2)C3=CC=[N+](C=C3)[O-])OC
InChI
InChI=1S/C21H21N5O2/c1-13(4-5-19-14(2)24-21(23)25-20(19)22)16-10-17(12-18(11-16)28-3)15-6-8-26(27)9-7-15/h6-13H,1-3H3,(H4,22,23,24,25)
InChIKey
DBVPTSHVZYEAGO-UHFFFAOYSA-N
Compound name
5-[3-[3-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.16953 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17681 198.1
[M+Na]+ 398.15875 206.2
[M-H]- 374.16225 198.4
[M+NH4]+ 393.20335 202.2
[M+K]+ 414.13269 193.9
[M+H-H2O]+ 358.16679 184.5
[M+HCOO]- 420.16773 209.8
[M+CH3COO]- 434.18338 219.1
[M+Na-2H]- 396.14420 198.2
[M]+ 375.16898 188.5
[M]- 375.17008 188.5
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.