CID 512333

111160-28-2

Structural Information

Molecular Formula
C12H14ClN5O3
SMILES
CC1=CN(C(=O)N=C1N2C=NC=N2)[C@H]3C[C@@H]([C@H](O3)CCl)O
InChI
InChI=1S/C12H14ClN5O3/c1-7-4-17(10-2-8(19)9(3-13)21-10)12(20)16-11(7)18-6-14-5-15-18/h4-6,8-10,19H,2-3H2,1H3/t8-,9+,10+/m0/s1
InChIKey
PDTYFSKQWVDABZ-IVZWLZJFSA-N
Compound name
1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.07852 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08580 169.0
[M+Na]+ 334.06774 180.0
[M-H]- 310.07124 172.7
[M+NH4]+ 329.11234 179.4
[M+K]+ 350.04168 175.8
[M+H-H2O]+ 294.07578 159.0
[M+HCOO]- 356.07672 180.6
[M+CH3COO]- 370.09237 179.6
[M+Na-2H]- 332.05319 167.8
[M]+ 311.07797 171.9
[M]- 311.07907 171.9
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.