CID 6478355

4-amino-5-[(e)-2-bromovinyl]-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2-thione

Structural Information

Molecular Formula
C11H14BrN3O4S
SMILES
C1=C(C(=NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)/C=C/Br
InChI
InChI=1S/C11H14BrN3O4S/c12-2-1-5-3-15(11(20)14-9(5)13)10-8(18)7(17)6(4-16)19-10/h1-3,6-8,10,16-18H,4H2,(H2,13,14,20)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKey
WTYCFQJYQTVKLV-HQNLTJAPSA-N
Compound name
4-amino-5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.98883 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.99611 165.3
[M+Na]+ 385.97805 177.2
[M-H]- 361.98155 169.2
[M+NH4]+ 381.02265 178.5
[M+K]+ 401.95199 163.5
[M+H-H2O]+ 345.98609 164.4
[M+HCOO]- 407.98703 175.2
[M+CH3COO]- 422.00268 203.2
[M+Na-2H]- 383.96350 164.6
[M]+ 362.98828 183.0
[M]- 362.98938 183.0
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.