CID 12917866

11-[3-(dimethylamino)propyl]-6h-benzo[c][1]benzothiepin-11-ol

Structural Information

Molecular Formula
C19H23NOS
SMILES
CN(C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)O
InChI
InChI=1S/C19H23NOS/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3
InChIKey
GIGQDDWBWCUOFZ-UHFFFAOYSA-N
Compound name
11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

313.15002 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15730 173.1
[M+Na]+ 336.13924 177.9
[M-H]- 312.14274 178.7
[M+NH4]+ 331.18384 190.8
[M+K]+ 352.11318 177.4
[M+H-H2O]+ 296.14728 167.7
[M+HCOO]- 358.14822 187.1
[M+CH3COO]- 372.16387 183.0
[M+Na-2H]- 334.12469 177.3
[M]+ 313.14947 172.8
[M]- 313.15057 172.8
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

patents stripe