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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.