CID 1238

Clorotepine

Structural Information

Molecular Formula
C19H21ClN2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H21ClN2S/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/h2-7,13,17H,8-12H2,1H3
InChIKey
XRYLGRGAWQSVQW-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

55
References

481
Patents

344.1114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11868 178.9
[M+Na]+ 367.10062 192.9
[M+NH4]+ 362.14522 188.8
[M+K]+ 383.07456 182.4
[M-H]- 343.10412 184.3
[M+Na-2H]- 365.08607 185.6
[M]+ 344.11085 183.5
[M]- 344.11195 183.5
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