CID 3043063

1-(8-cyclopropyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate

Structural Information

Molecular Formula
C22H26N2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C5CC5
InChI
InChI=1S/C22H26N2S/c1-23-10-12-24(13-11-23)20-15-18-4-2-3-5-21(18)25-22-9-8-17(14-19(20)22)16-6-7-16/h2-5,8-9,14,16,20H,6-7,10-13,15H2,1H3
InChIKey
DLSUFACMIBUKFV-UHFFFAOYSA-N
Compound name
1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.18167 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18895 181.3
[M+Na]+ 373.17089 187.1
[M-H]- 349.17439 189.1
[M+NH4]+ 368.21549 188.7
[M+K]+ 389.14483 184.4
[M+H-H2O]+ 333.17893 172.5
[M+HCOO]- 395.17987 190.1
[M+CH3COO]- 409.19552 188.8
[M+Na-2H]- 371.15634 181.5
[M]+ 350.18112 177.4
[M]- 350.18222 177.4
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.