CID 385252

Nsc676363

Structural Information

Molecular Formula
C18H24ClN5O
SMILES
C1C(CC1(CNC2=C(C(=NC(=N2)N)Cl)N)CO)CCC3=CC=CC=C3
InChI
InChI=1S/C18H24ClN5O/c19-15-14(20)16(24-17(21)23-15)22-10-18(11-25)8-13(9-18)7-6-12-4-2-1-3-5-12/h1-5,13,25H,6-11,20H2,(H3,21,22,23,24)
InChIKey
ZJPSPMADHAHMLP-UHFFFAOYSA-N
Compound name
[1-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-3-(2-phenylethyl)cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

361.16693 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17421 188.4
[M+Na]+ 384.15615 193.6
[M-H]- 360.15965 192.4
[M+NH4]+ 379.20075 192.9
[M+K]+ 400.13009 189.9
[M+H-H2O]+ 344.16419 173.2
[M+HCOO]- 406.16513 202.7
[M+CH3COO]- 420.18078 221.4
[M+Na-2H]- 382.14160 190.2
[M]+ 361.16638 195.1
[M]- 361.16748 195.1
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