CID 385227

Nsc676340

Structural Information

Molecular Formula
C17H21ClN4O2
SMILES
C1C(CC1(CNC2=CC(=NC(=N2)N)Cl)CO)OCC3=CC=CC=C3
InChI
InChI=1S/C17H21ClN4O2/c18-14-6-15(22-16(19)21-14)20-10-17(11-23)7-13(8-17)24-9-12-4-2-1-3-5-12/h1-6,13,23H,7-11H2,(H3,19,20,21,22)
InChIKey
KKVGFCKNSJPYNG-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-phenylmethoxycyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

348.1353 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14258 179.2
[M+Na]+ 371.12452 184.8
[M-H]- 347.12802 183.6
[M+NH4]+ 366.16912 184.4
[M+K]+ 387.09846 181.9
[M+H-H2O]+ 331.13256 164.2
[M+HCOO]- 393.13350 193.8
[M+CH3COO]- 407.14915 214.8
[M+Na-2H]- 369.10997 183.1
[M]+ 348.13475 188.1
[M]- 348.13585 188.1
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