CID 4641859

4-(2-chlorodibenzo(b,e)thiepin-11(6h)-ylidene)-1-piperidineethanol hydrochloride

Structural Information

Molecular Formula
C21H22ClNOS
SMILES
C1CN(CCC1=C2C3=CC=CC=C3CSC4=C2C=C(C=C4)Cl)CCO
InChI
InChI=1S/C21H22ClNOS/c22-17-5-6-20-19(13-17)21(15-7-9-23(10-8-15)11-12-24)18-4-2-1-3-16(18)14-25-20/h1-6,13,24H,7-12,14H2
InChIKey
MDIWTQRVFGMFSH-UHFFFAOYSA-N
Compound name
2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.11105 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11833 186.2
[M+Na]+ 394.10027 192.2
[M-H]- 370.10377 191.5
[M+NH4]+ 389.14487 199.2
[M+K]+ 410.07421 188.3
[M+H-H2O]+ 354.10831 179.6
[M+HCOO]- 416.10925 190.6
[M+CH3COO]- 430.12490 194.1
[M+Na-2H]- 392.08572 186.4
[M]+ 371.11050 182.0
[M]- 371.11160 182.0
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.