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 180.9
[M+Na]+ 382.10027 187.8
[M-H]- 358.10377 188.1
[M+NH4]+ 377.14487 197.1
[M+K]+ 398.07421 187.1
[M+H-H2O]+ 342.10831 175.9
[M+HCOO]- 404.10925 191.1
[M+CH3COO]- 418.12490 191.1
[M+Na-2H]- 380.08572 181.6
[M]+ 359.11050 184.1
[M]- 359.11160 184.1
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.