CID 44131

Cis-2-chloro-10-(3-dimethylaminopropyl)-10,11-dihydrodibenzo(b,f)thiepin-11-ol maleate

Structural Information

Molecular Formula
C19H22ClNOS
SMILES
CN(C)CCC[C@@H]1[C@@H](C2=C(C=CC(=C2)Cl)SC3=CC=CC=C13)O
InChI
InChI=1S/C19H22ClNOS/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)23-18-10-9-13(20)12-16(18)19(15)22/h3-4,6,8-10,12,15,19,22H,5,7,11H2,1-2H3/t15-,19-/m0/s1
InChIKey
XBNLEWFFGFWJLC-KXBFYZLASA-N
Compound name
(5S,6S)-3-chloro-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.11105 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11833 177.8
[M+Na]+ 370.10027 184.8
[M-H]- 346.10377 183.8
[M+NH4]+ 365.14487 194.0
[M+K]+ 386.07421 183.5
[M+H-H2O]+ 330.10831 173.1
[M+HCOO]- 392.10925 187.8
[M+CH3COO]- 406.12490 187.9
[M+Na-2H]- 368.08572 179.6
[M]+ 347.11050 180.1
[M]- 347.11160 180.1
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.