CID 512425

Schembl6311127

Structural Information

Molecular Formula
C18H15FN2OS
SMILES
C1CN(C2=C(C(=O)N1)SC3=C2C=C(C=C3)F)CC4=CC=CC=C4
InChI
InChI=1S/C18H15FN2OS/c19-13-6-7-15-14(10-13)16-17(23-15)18(22)20-8-9-21(16)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,22)
InChIKey
PZLHRHXHPCXLIR-UHFFFAOYSA-N
Compound name
1-benzyl-9-fluoro-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

326.0889 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09618 174.2
[M+Na]+ 349.07812 183.6
[M-H]- 325.08162 179.5
[M+NH4]+ 344.12272 188.9
[M+K]+ 365.05206 180.0
[M+H-H2O]+ 309.08616 166.8
[M+HCOO]- 371.08710 186.5
[M+CH3COO]- 385.10275 184.3
[M+Na-2H]- 347.06357 175.3
[M]+ 326.08835 171.8
[M]- 326.08945 171.8
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.