CID 1238

Octoclothepine

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
4
Annotation Hits

59
References

522
Patents

344.1114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.118676 179.1
[M+Na]+ 367.100618 186.4
[M-H]- 343.104124 184.5
[M+NH4]+ 362.145223 192.6
[M+K]+ 383.074558 183.1
[M+H-H2O]+ 327.108660 170.8
[M+HCOO]- 389.109601 183.8
[M+CH3COO]- 403.125251 187.8
[M+Na-2H]- 365.086066 180.2
[M]+ 344.11085142 175.6
[M]- 344.11194858 175.6
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