CID 512439

Schembl6312660

Structural Information

Molecular Formula
C18H14ClFN2OS
SMILES
C1CN(C2=C(C(=O)N1)SC3=C2C=C(C=C3)Cl)CC4=CC=CC=C4F
InChI
InChI=1S/C18H14ClFN2OS/c19-12-5-6-15-13(9-12)16-17(24-15)18(23)21-7-8-22(16)10-11-3-1-2-4-14(11)20/h1-6,9H,7-8,10H2,(H,21,23)
InChIKey
ALCULBFFBHDBKF-UHFFFAOYSA-N
Compound name
9-chloro-1-[(2-fluorophenyl)methyl]-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

360.04993 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05721 179.8
[M+Na]+ 383.03915 191.3
[M-H]- 359.04265 185.0
[M+NH4]+ 378.08375 194.5
[M+K]+ 399.01309 186.8
[M+H-H2O]+ 343.04719 172.3
[M+HCOO]- 405.04813 187.9
[M+CH3COO]- 419.06378 190.0
[M+Na-2H]- 381.02460 180.0
[M]+ 360.04938 179.7
[M]- 360.05048 179.7
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

patents stripe