CID 72408

5-bhmo-cytosine

Structural Information

Molecular Formula
C8H10BrN3O3S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=C(C(=NC2=O)N)Br
InChI
InChI=1S/C8H10BrN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m1/s1
InChIKey
QDHJQKGCCKOBKX-RITPCOANSA-N
Compound name
4-amino-5-bromo-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

306.96262 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.96990 149.1
[M+Na]+ 329.95184 162.0
[M-H]- 305.95534 155.7
[M+NH4]+ 324.99644 165.7
[M+K]+ 345.92578 150.6
[M+H-H2O]+ 289.95988 148.5
[M+HCOO]- 351.96082 162.8
[M+CH3COO]- 365.97647 195.5
[M+Na-2H]- 327.93729 151.8
[M]+ 306.96207 168.2
[M]- 306.96317 168.2
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.