CID 5468791

Nsc676374

Structural Information

Molecular Formula
C13H20ClN5O4
SMILES
COC1(CC(C1)(CNC2=C(C(=NC(=N2)N)Cl)/C=N/O)CO)OC
InChI
InChI=1S/C13H20ClN5O4/c1-22-13(23-2)4-12(5-13,7-20)6-16-10-8(3-17-21)9(14)18-11(15)19-10/h3,20-21H,4-7H2,1-2H3,(H3,15,16,18,19)/b17-3+
InChIKey
TTZRPJZHSKGHHC-IJUHEHPCSA-N
Compound name
[1-[[[2-amino-6-chloro-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]methyl]-3,3-dimethoxycyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1204 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12768 176.5
[M+Na]+ 368.10962 182.5
[M-H]- 344.11312 178.8
[M+NH4]+ 363.15422 183.9
[M+K]+ 384.08356 182.4
[M+H-H2O]+ 328.11766 164.3
[M+HCOO]- 390.11860 192.3
[M+CH3COO]- 404.13425 216.3
[M+Na-2H]- 366.09507 181.0
[M]+ 345.11985 188.2
[M]- 345.12095 188.2
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.