CID 385247

Nsc676360

Structural Information

Molecular Formula
C17H22ClN5O2
SMILES
C1C(CC1(CNC2=C(C(=NC(=N2)N)Cl)N)CO)OCC3=CC=CC=C3
InChI
InChI=1S/C17H22ClN5O2/c18-14-13(19)15(23-16(20)22-14)21-9-17(10-24)6-12(7-17)25-8-11-4-2-1-3-5-11/h1-5,12,24H,6-10,19H2,(H3,20,21,22,23)
InChIKey
GLTYIOHVCFVXNA-UHFFFAOYSA-N
Compound name
[1-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-3-phenylmethoxycyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

363.1462 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15348 185.8
[M+Na]+ 386.13542 191.1
[M-H]- 362.13892 190.0
[M+NH4]+ 381.18002 190.0
[M+K]+ 402.10936 188.3
[M+H-H2O]+ 346.14346 170.5
[M+HCOO]- 408.14440 200.6
[M+CH3COO]- 422.16005 220.7
[M+Na-2H]- 384.12087 188.3
[M]+ 363.14565 193.4
[M]- 363.14675 193.4
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

patents stripe