CID 215046

8-chloro-10-(4-(2-cyanoethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C21H22ClN3S
SMILES
C1CN(CCN1CCC#N)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN3S/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)25-12-10-24(11-13-25)9-3-8-23/h1-2,4-7,15,19H,3,9-14H2
InChIKey
XKJSJCQYHWLKTF-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.12228 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12956 190.8
[M+Na]+ 406.11150 200.4
[M-H]- 382.11500 194.7
[M+NH4]+ 401.15610 201.5
[M+K]+ 422.08544 193.5
[M+H-H2O]+ 366.11954 176.5
[M+HCOO]- 428.12048 193.0
[M+CH3COO]- 442.13613 197.4
[M+Na-2H]- 404.09695 191.0
[M]+ 383.12173 183.4
[M]- 383.12283 183.4
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.