CID 385228

Nsc676341

Structural Information

Molecular Formula
C12H19ClN4O3
SMILES
COC1(CC(C1)(CNC2=CC(=NC(=N2)N)Cl)CO)OC
InChI
InChI=1S/C12H19ClN4O3/c1-19-12(20-2)4-11(5-12,7-18)6-15-9-3-8(13)16-10(14)17-9/h3,18H,4-7H2,1-2H3,(H3,14,15,16,17)
InChIKey
YCRKBDKRIPQYHN-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3,3-dimethoxycyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

302.11456 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12184 165.7
[M+Na]+ 325.10378 172.5
[M-H]- 301.10728 167.9
[M+NH4]+ 320.14838 175.1
[M+K]+ 341.07772 172.0
[M+H-H2O]+ 285.11182 154.1
[M+HCOO]- 347.11276 180.7
[M+CH3COO]- 361.12841 206.2
[M+Na-2H]- 323.08923 170.9
[M]+ 302.11401 176.9
[M]- 302.11511 176.9
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