CID 6435302

Bromovinyldeoxycytidine

Structural Information

Molecular Formula
C11H14BrN3O4
SMILES
C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=NC2=O)N)/C=C/Br
InChI
InChI=1S/C11H14BrN3O4/c12-2-1-6-4-15(11(18)14-10(6)13)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5H2,(H2,13,14,18)/b2-1+/t7?,8-,9-/m1/s1
InChIKey
AKVDSWDYVDOWDW-GIANCMQGSA-N
Compound name
4-amino-5-[(E)-2-bromoethenyl]-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

56
Patents

331.01678 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.02406 165.6
[M+Na]+ 354.00600 176.8
[M-H]- 330.00950 170.4
[M+NH4]+ 349.05060 179.7
[M+K]+ 369.97994 164.9
[M+H-H2O]+ 314.01404 163.6
[M+HCOO]- 376.01498 181.4
[M+CH3COO]- 390.03063 200.4
[M+Na-2H]- 351.99145 167.4
[M]+ 331.01623 182.4
[M]- 331.01733 182.4
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