CID 100802

Cytochlor

Structural Information

Molecular Formula
C9H12ClN3O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Cl)CO)O
InChI
InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
InChIKey
NGGRGTWYSXYVDK-RRKCRQDMSA-N
Compound name
4-amino-5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

872
Patents

261.05164 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05892 154.8
[M+Na]+ 284.04086 164.8
[M-H]- 260.04436 157.4
[M+NH4]+ 279.08546 168.8
[M+K]+ 300.01480 161.1
[M+H-H2O]+ 244.04890 148.2
[M+HCOO]- 306.04984 168.7
[M+CH3COO]- 320.06549 190.3
[M+Na-2H]- 282.02631 156.0
[M]+ 261.05109 155.1
[M]- 261.05219 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe