CID 6451092

111160-31-7

Structural Information

Molecular Formula
C13H14BrN5O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N3C=NC=N3)/C=C/Br)CO)O
InChI
InChI=1S/C13H14BrN5O4/c14-2-1-8-4-18(11-3-9(21)10(5-20)23-11)13(22)17-12(8)19-7-15-6-16-19/h1-2,4,6-7,9-11,20-21H,3,5H2/b2-1+/t9-,10+,11+/m0/s1
InChIKey
ARBPPPVNWWKHQR-VFDLHJOKSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.02292 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.03020 174.8
[M+Na]+ 406.01214 186.9
[M-H]- 382.01564 180.2
[M+NH4]+ 401.05674 185.1
[M+K]+ 421.98608 175.7
[M+H-H2O]+ 366.02018 172.3
[M+HCOO]- 428.02112 188.3
[M+CH3COO]- 442.03677 186.2
[M+Na-2H]- 403.99759 175.2
[M]+ 383.02237 193.7
[M]- 383.02347 193.7
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.