CID 385200

Nsc676314

Structural Information

Molecular Formula
C19H23N5O
SMILES
C1C(CC1(CNC2=NC(=NC=C2C#N)N)CO)CCC3=CC=CC=C3
InChI
InChI=1S/C19H23N5O/c20-10-16-11-22-18(21)24-17(16)23-12-19(13-25)8-15(9-19)7-6-14-4-2-1-3-5-14/h1-5,11,15,25H,6-9,12-13H2,(H3,21,22,23,24)
InChIKey
WBDGIJDTEFRZGO-UHFFFAOYSA-N
Compound name
2-amino-4-[[1-(hydroxymethyl)-3-(2-phenylethyl)cyclobutyl]methylamino]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

337.19025 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.19753 181.9
[M+Na]+ 360.17947 187.4
[M-H]- 336.18297 184.4
[M+NH4]+ 355.22407 185.6
[M+K]+ 376.15341 185.1
[M+H-H2O]+ 320.18751 160.3
[M+HCOO]- 382.18845 196.3
[M+CH3COO]- 396.20410 224.6
[M+Na-2H]- 358.16492 184.2
[M]+ 337.18970 181.8
[M]- 337.19080 181.8
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

patents stripe