CID 215028

Noroctoclothepin maleate

Structural Information

Molecular Formula
C18H19ClN2S
SMILES
C1CN(CCN1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C18H19ClN2S/c19-14-5-6-18-15(12-14)16(21-9-7-20-8-10-21)11-13-3-1-2-4-17(13)22-18/h1-6,12,16,20H,7-11H2
InChIKey
YITAORWEHMMACD-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

330.09573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10301 174.1
[M+Na]+ 353.08495 180.6
[M-H]- 329.08845 178.0
[M+NH4]+ 348.12955 187.2
[M+K]+ 369.05889 176.7
[M+H-H2O]+ 313.09299 166.2
[M+HCOO]- 375.09393 177.8
[M+CH3COO]- 389.10958 182.3
[M+Na-2H]- 351.07040 176.2
[M]+ 330.09518 168.3
[M]- 330.09628 168.3
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