CID 385257

Nsc676368

Structural Information

Molecular Formula
C14H21ClN4O2
SMILES
CC(C)C1CC(C1)(CNC2=C(C(=NC(=N2)N)Cl)C=O)CO
InChI
InChI=1S/C14H21ClN4O2/c1-8(2)9-3-14(4-9,7-21)6-17-12-10(5-20)11(15)18-13(16)19-12/h5,8-9,21H,3-4,6-7H2,1-2H3,(H3,16,17,18,19)
InChIKey
GITWOURAALWBOL-UHFFFAOYSA-N
Compound name
2-amino-4-chloro-6-[[1-(hydroxymethyl)-3-propan-2-ylcyclobutyl]methylamino]pyrimidine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

312.1353 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14258 175.3
[M+Na]+ 335.12452 181.4
[M-H]- 311.12802 177.3
[M+NH4]+ 330.16912 182.6
[M+K]+ 351.09846 179.6
[M+H-H2O]+ 295.13256 162.6
[M+HCOO]- 357.13350 188.6
[M+CH3COO]- 371.14915 211.5
[M+Na-2H]- 333.10997 175.9
[M]+ 312.13475 184.5
[M]- 312.13585 184.5
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