CID 55502

Trans-2-chloro-11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin-10-ol fumarate

Structural Information

Molecular Formula
C21H23ClOS
SMILES
CC1CCC(CC1)C2[C@@H](C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O
InChI
InChI=1S/C21H23ClOS/c1-13-6-8-14(9-7-13)20-17-12-15(22)10-11-19(17)24-18-5-3-2-4-16(18)21(20)23/h2-5,10-14,20-21,23H,6-9H2,1H3/t13?,14?,20?,21-/m1/s1
InChIKey
QICOIODTBWXIBD-RNQJHPSTSA-N
Compound name
(6S)-3-chloro-5-(4-methylcyclohexyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1158 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12308 180.9
[M+Na]+ 381.10502 194.3
[M+NH4]+ 376.14962 191.2
[M+K]+ 397.07896 184.0
[M-H]- 357.10852 187.0
[M+Na-2H]- 379.09047 187.1
[M]+ 358.11525 185.6
[M]- 358.11635 185.6
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.