CID 12246213

5866-53-5

Structural Information

Molecular Formula
C19H13NO2S
SMILES
CC(=O)OC1=C(C(=CSC2=CC=CC=C21)C#N)C3=CC=CC=C3
InChI
InChI=1S/C19H13NO2S/c1-13(21)22-19-16-9-5-6-10-17(16)23-12-15(11-20)18(19)14-7-3-2-4-8-14/h2-10,12H,1H3
InChIKey
ZKTQWOZPHPUOQY-UHFFFAOYSA-N
Compound name
(3-cyano-4-phenyl-1-benzothiepin-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07398 183.5
[M+Na]+ 342.05592 193.2
[M-H]- 318.05942 191.1
[M+NH4]+ 337.10052 197.0
[M+K]+ 358.02986 190.6
[M+H-H2O]+ 302.06396 171.9
[M+HCOO]- 364.06490 196.7
[M+CH3COO]- 378.08055 192.7
[M+Na-2H]- 340.04137 184.5
[M]+ 319.06615 179.5
[M]- 319.06725 179.5
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.