CID 211145

Dehydrochlothepin

Structural Information

Molecular Formula
C19H19ClN2S
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H19ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11H2,1H3
InChIKey
QBQNBLXYDPHRPV-UHFFFAOYSA-N
Compound name
1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

342.09573 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10301 178.4
[M+Na]+ 365.08495 186.7
[M-H]- 341.08845 184.2
[M+NH4]+ 360.12955 192.0
[M+K]+ 381.05889 183.3
[M+H-H2O]+ 325.09299 170.2
[M+HCOO]- 387.09393 184.5
[M+CH3COO]- 401.10958 187.6
[M+Na-2H]- 363.07040 180.5
[M]+ 342.09518 176.2
[M]- 342.09628 176.2
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