CID 385256

Nsc676367

Structural Information

Molecular Formula
C13H19ClN4O4
SMILES
COC1(CC(C1)(CNC2=C(C(=NC(=N2)N)Cl)C=O)CO)OC
InChI
InChI=1S/C13H19ClN4O4/c1-21-13(22-2)4-12(5-13,7-20)6-16-10-8(3-19)9(14)17-11(15)18-10/h3,20H,4-7H2,1-2H3,(H3,15,16,17,18)
InChIKey
GIAPDRJZWMCXDY-UHFFFAOYSA-N
Compound name
2-amino-4-chloro-6-[[1-(hydroxymethyl)-3,3-dimethoxycyclobutyl]methylamino]pyrimidine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1095 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11678 171.6
[M+Na]+ 353.09872 178.7
[M-H]- 329.10222 174.0
[M+NH4]+ 348.14332 180.0
[M+K]+ 369.07266 178.2
[M+H-H2O]+ 313.10676 160.0
[M+HCOO]- 375.10770 186.6
[M+CH3COO]- 389.12335 211.7
[M+Na-2H]- 351.08417 175.8
[M]+ 330.10895 184.2
[M]- 330.11005 184.2
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.