CID 3038775

Piperazine, 1-methyl-4-(2,3,4,5-tetrahydro-7-methyl-4-phenyl-1-benzothiepin-5-yl)-, (z)-2-butenedioate, hydrate (1:2:1)

Structural Information

Molecular Formula
C22H28N2S
SMILES
CC1=CC2=C(C=C1)SCCC(C2N3CCN(CC3)C)C4=CC=CC=C4
InChI
InChI=1S/C22H28N2S/c1-17-8-9-21-20(16-17)22(24-13-11-23(2)12-14-24)19(10-15-25-21)18-6-4-3-5-7-18/h3-9,16,19,22H,10-15H2,1-2H3
InChIKey
NZDOQXGUYXFKRA-UHFFFAOYSA-N
Compound name
1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.19733 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.204606 187.7
[M+Na]+ 375.186548 191.2
[M-H]- 351.190054 194.7
[M+NH4]+ 370.231153 198.4
[M+K]+ 391.160488 188.7
[M+H-H2O]+ 335.194590 178.1
[M+HCOO]- 397.195531 195.7
[M+CH3COO]- 411.211181 195.0
[M+Na-2H]- 373.171996 185.8
[M]+ 352.19678142 180.3
[M]- 352.19787858 180.3
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.