CID 15958486

Chembl197095

Structural Information

Molecular Formula
C17H15FN6O2S
SMILES
C1[C@@H](OC(=O)N1C2=CC(=C(C=C2)N3C4=CC=CC=C4N=N3)F)CNC(=S)N
InChI
InChI=1S/C17H15FN6O2S/c18-12-7-10(23-9-11(26-17(23)25)8-20-16(19)27)5-6-14(12)24-15-4-2-1-3-13(15)21-22-24/h1-7,11H,8-9H2,(H3,19,20,27)/t11-/m0/s1
InChIKey
KZCVVAGPJKQXCR-NSHDSACASA-N
Compound name
[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

386.09613 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10341 186.7
[M+Na]+ 409.08535 197.4
[M-H]- 385.08885 193.2
[M+NH4]+ 404.12995 196.5
[M+K]+ 425.05929 191.6
[M+H-H2O]+ 369.09339 177.4
[M+HCOO]- 431.09433 200.9
[M+CH3COO]- 445.10998 196.5
[M+Na-2H]- 407.07080 185.2
[M]+ 386.09558 188.5
[M]- 386.09668 188.5
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

No patent data available for this compound.