CID 215033

1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(cyclopropylmethyl)piperazine maleate

Structural Information

Molecular Formula
C22H25ClN2S
SMILES
C1CC1CN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C22H25ClN2S/c23-18-7-8-22-19(14-18)20(13-17-3-1-2-4-21(17)26-22)25-11-9-24(10-12-25)15-16-5-6-16/h1-4,7-8,14,16,20H,5-6,9-13,15H2
InChIKey
DENXBVUZCMACGW-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(cyclopropylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1427 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14998 184.8
[M+Na]+ 407.13192 191.6
[M-H]- 383.13542 192.1
[M+NH4]+ 402.17652 191.9
[M+K]+ 423.10586 188.2
[M+H-H2O]+ 367.13996 175.7
[M+HCOO]- 429.14090 189.6
[M+CH3COO]- 443.15655 192.1
[M+Na-2H]- 405.11737 184.8
[M]+ 384.14215 182.7
[M]- 384.14325 182.7
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.