CID 217887

39841-85-5

Structural Information

Molecular Formula
C21H26N2S
SMILES
CCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C21H26N2S/c1-3-16-8-9-21-18(14-16)19(23-12-10-22(2)11-13-23)15-17-6-4-5-7-20(17)24-21/h4-9,14,19H,3,10-13,15H2,1-2H3
InChIKey
APMQSMFMKIWWJY-UHFFFAOYSA-N
Compound name
1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.18167 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 182.0
[M+Na]+ 361.17089 187.1
[M-H]- 337.17439 187.4
[M+NH4]+ 356.21549 194.7
[M+K]+ 377.14483 184.4
[M+H-H2O]+ 321.17893 173.5
[M+HCOO]- 383.17987 190.3
[M+CH3COO]- 397.19552 190.1
[M+Na-2H]- 359.15634 182.5
[M]+ 338.18112 177.1
[M]- 338.18222 177.1
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.