CID 5468790

Nsc676373

Structural Information

Molecular Formula
C11H14ClN5O3
SMILES
C1C(=O)CC1(CNC2=C(C(=NC(=N2)N)Cl)/C=N/O)CO
InChI
InChI=1S/C11H14ClN5O3/c12-8-7(3-15-20)9(17-10(13)16-8)14-4-11(5-18)1-6(19)2-11/h3,18,20H,1-2,4-5H2,(H3,13,14,16,17)/b15-3+
InChIKey
HOMHDAPRZDAWKF-CRKCGEKBSA-N
Compound name
3-[[[2-amino-6-chloro-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]methyl]-3-(hydroxymethyl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07852 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08580 166.8
[M+Na]+ 322.06774 173.4
[M-H]- 298.07124 169.1
[M+NH4]+ 317.11234 174.0
[M+K]+ 338.04168 172.1
[M+H-H2O]+ 282.07578 153.7
[M+HCOO]- 344.07672 183.2
[M+CH3COO]- 358.09237 208.0
[M+Na-2H]- 320.05319 170.6
[M]+ 299.07797 175.3
[M]- 299.07907 175.3
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.