CID 54682040

Bms-707035

Structural Information

Molecular Formula
C17H19FN4O5S
SMILES
CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
InChIKey
VNIWZCGZPBJWBI-UHFFFAOYSA-N
Compound name
2-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

962
Patents

410.10602 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11330 190.3
[M+Na]+ 433.09524 198.7
[M-H]- 409.09874 193.8
[M+NH4]+ 428.13984 198.0
[M+K]+ 449.06918 193.0
[M+H-H2O]+ 393.10328 179.9
[M+HCOO]- 455.10422 200.6
[M+CH3COO]- 469.11987 220.4
[M+Na-2H]- 431.08069 190.4
[M]+ 410.10547 190.2
[M]- 410.10657 190.2
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