CID 451852

5-bromo-2',3'-dideoxycytidine

Structural Information

Molecular Formula
C9H12BrN3O3
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=NC2=O)N)Br
InChI
InChI=1S/C9H12BrN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)/t5-,7+/m0/s1
InChIKey
KCVDVEDJMJMYNW-CAHLUQPWSA-N
Compound name
4-amino-5-bromo-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

289.0062 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.01348 154.6
[M+Na]+ 311.99542 166.3
[M-H]- 287.99892 160.7
[M+NH4]+ 307.04002 170.9
[M+K]+ 327.96936 155.7
[M+H-H2O]+ 272.00346 152.9
[M+HCOO]- 334.00440 172.3
[M+CH3COO]- 348.02005 194.8
[M+Na-2H]- 309.98087 158.5
[M]+ 289.00565 171.7
[M]- 289.00675 171.7
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