CID 512432

1-[(3-fluorophenyl)methyl]-9-methylsulfanyl-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C19H17FN2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC(=CC=C4)F
InChI
InChI=1S/C19H17FN2OS2/c1-24-14-5-6-16-15(10-14)17-18(25-16)19(23)21-7-8-22(17)11-12-3-2-4-13(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)
InChIKey
HJYWKOOEVYVSGO-UHFFFAOYSA-N
Compound name
1-[(3-fluorophenyl)methyl]-9-methylsulfanyl-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

0
Patents

372.07663 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08391 185.1
[M+Na]+ 395.06585 194.3
[M-H]- 371.06935 189.7
[M+NH4]+ 390.11045 198.4
[M+K]+ 411.03979 190.3
[M+H-H2O]+ 355.07389 178.4
[M+HCOO]- 417.07483 191.9
[M+CH3COO]- 431.09048 193.9
[M+Na-2H]- 393.05130 183.6
[M]+ 372.07608 184.3
[M]- 372.07718 184.3
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.