CID 44127

62674-85-5

Structural Information

Molecular Formula
C20H22ClNOS
SMILES
CC(CC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl)CN(C)C
InChI
InChI=1S/C20H22ClNOS/c1-13(12-22(2)3)10-16-15-6-4-5-7-18(15)24-19-9-8-14(21)11-17(19)20(16)23/h4-9,11,13,16H,10,12H2,1-3H3
InChIKey
UOKUFSCTXRVFKO-UHFFFAOYSA-N
Compound name
3-chloro-6-[3-(dimethylamino)-2-methylpropyl]-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.11105 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11833 179.9
[M+Na]+ 382.10027 192.1
[M+NH4]+ 377.14487 189.1
[M+K]+ 398.07421 182.9
[M-H]- 358.10377 184.4
[M+Na-2H]- 380.08572 185.4
[M]+ 359.11050 183.9
[M]- 359.11160 183.9
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.