CID 3041578

Piperazine, 1-(10,11-dihydro-2-methoxy-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (z)-2-butenedioate

Structural Information

Molecular Formula
C21H26N2OS2
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)OC)SC4=C2C=C(C=C4)SC
InChI
InChI=1S/C21H26N2OS2/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21/h4-7,12,14,19H,8-11,13H2,1-3H3
InChIKey
AZNSIMNNYVAYCI-UHFFFAOYSA-N
Compound name
1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

386.14865 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.155926 190.6
[M+Na]+ 409.137868 195.6
[M-H]- 385.141374 195.4
[M+NH4]+ 404.182473 201.6
[M+K]+ 425.111808 193.3
[M+H-H2O]+ 369.145910 182.8
[M+HCOO]- 431.146851 193.9
[M+CH3COO]- 445.162501 197.6
[M+Na-2H]- 407.123316 189.3
[M]+ 386.14810142 188.2
[M]- 386.14919858 188.2
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

patents stripe