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 182.5
[M+Na]+ 381.10502 188.8
[M-H]- 357.10852 189.5
[M+NH4]+ 376.14962 197.6
[M+K]+ 397.07896 185.7
[M+H-H2O]+ 341.11306 177.6
[M+HCOO]- 403.11400 187.9
[M+CH3COO]- 417.12965 191.4
[M+Na-2H]- 379.09047 182.2
[M]+ 358.11525 179.0
[M]- 358.11635 179.0
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.