CID 5468792

Nsc676375

Structural Information

Molecular Formula
C14H22ClN5O2
SMILES
CC(C)C1CC(C1)(CNC2=C(C(=NC(=N2)N)Cl)/C=N/O)CO
InChI
InChI=1S/C14H22ClN5O2/c1-8(2)9-3-14(4-9,7-21)6-17-12-10(5-18-22)11(15)19-13(16)20-12/h5,8-9,21-22H,3-4,6-7H2,1-2H3,(H3,16,17,19,20)/b18-5+
InChIKey
NAKRZPMOOYHCAO-BLLMUTORSA-N
Compound name
[1-[[[2-amino-6-chloro-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]methyl]-3-propan-2-ylcyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15348 181.0
[M+Na]+ 350.13542 185.9
[M-H]- 326.13892 182.8
[M+NH4]+ 345.18002 187.2
[M+K]+ 366.10936 184.5
[M+H-H2O]+ 310.14346 167.5
[M+HCOO]- 372.14440 195.0
[M+CH3COO]- 386.16005 216.1
[M+Na-2H]- 348.12087 181.7
[M]+ 327.14565 189.2
[M]- 327.14675 189.2
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.