CID 3000325

Benzoyl thiothymidine

Structural Information

Molecular Formula
C17H16F2N2O4S
SMILES
CC1=CN(C(=O)NC1=S)[C@H]2[C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)F)F
InChI
InChI=1S/C17H16F2N2O4S/c1-9-7-21(17(23)20-14(9)26)15-13(19)12(18)11(25-15)8-24-16(22)10-5-3-2-4-6-10/h2-7,11-13,15H,8H2,1H3,(H,20,23,26)/t11-,12-,13+,15-/m1/s1
InChIKey
LMKYYYQFAXLDEJ-GUIRCDHDSA-N
Compound name
[(2R,3R,4R,5R)-3,4-difluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

382.0799 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.08718 184.5
[M+Na]+ 405.06912 194.6
[M-H]- 381.07262 189.6
[M+NH4]+ 400.11372 194.3
[M+K]+ 421.04306 189.2
[M+H-H2O]+ 365.07716 174.9
[M+HCOO]- 427.07810 195.6
[M+CH3COO]- 441.09375 213.2
[M+Na-2H]- 403.05457 180.0
[M]+ 382.07935 185.5
[M]- 382.08045 185.5
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.