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

literature stripe

Patent stripe

patents stripe