CID 457770

Chembl52953

Structural Information

Molecular Formula
C19H18N6O
SMILES
CC(=O)C1=CC=C(C=C1)N(CC#C)CC2=NC3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C19H18N6O/c1-3-10-25(15-7-4-13(5-8-15)12(2)26)11-14-6-9-16-17(22-14)18(20)24-19(21)23-16/h1,4-9H,10-11H2,2H3,(H4,20,21,23,24)
InChIKey
SSWYRLKEHKZJPV-UHFFFAOYSA-N
Compound name
1-[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methyl-prop-2-ynylamino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.1542 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16148 187.5
[M+Na]+ 369.14342 195.9
[M-H]- 345.14692 187.9
[M+NH4]+ 364.18802 194.6
[M+K]+ 385.11736 188.8
[M+H-H2O]+ 329.15146 170.1
[M+HCOO]- 391.15240 200.9
[M+CH3COO]- 405.16805 193.9
[M+Na-2H]- 367.12887 188.9
[M]+ 346.15365 180.3
[M]- 346.15475 180.3
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.