CID 54698315

Schembl2204304

Structural Information

Molecular Formula
C17H19FN4O5S
SMILES
CS(=O)(=O)N1CCC2=NC(=C(C(=O)N2CC1)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C17H19FN4O5S/c1-28(26,27)21-7-6-13-20-14(15(23)17(25)22(13)9-8-21)16(24)19-10-11-2-4-12(18)5-3-11/h2-5,23H,6-10H2,1H3,(H,19,24)
InChIKey
DIGIUEUSTDUNMB-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methylsulfonyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

410.10602 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11330 191.9
[M+Na]+ 433.09524 198.3
[M-H]- 409.09874 194.4
[M+NH4]+ 428.13984 198.3
[M+K]+ 449.06918 199.0
[M+H-H2O]+ 393.10328 181.8
[M+HCOO]- 455.10422 200.5
[M+CH3COO]- 469.11987 220.6
[M+Na-2H]- 431.08069 193.5
[M]+ 410.10547 190.0
[M]- 410.10657 190.0
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.