CID 3003159

Chembl335738

Structural Information

Molecular Formula
C15H16FN5O2S2
SMILES
CC(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C3=NN=C(S3)CN)F
InChI
InChI=1S/C15H16FN5O2S2/c1-8(24)18-6-10-7-21(15(22)23-10)9-2-3-11(12(16)4-9)14-20-19-13(5-17)25-14/h2-4,10H,5-7,17H2,1H3,(H,18,24)/t10-/m0/s1
InChIKey
VRDDBFGKCZEHAE-JTQLQIEISA-N
Compound name
N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

381.07294 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08022 184.0
[M+Na]+ 404.06216 193.5
[M-H]- 380.06566 190.0
[M+NH4]+ 399.10676 194.9
[M+K]+ 420.03610 187.7
[M+H-H2O]+ 364.07020 176.2
[M+HCOO]- 426.07114 193.8
[M+CH3COO]- 440.08679 193.4
[M+Na-2H]- 402.04761 178.7
[M]+ 381.07239 185.1
[M]- 381.07349 185.1
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