CID 40109

51724-29-9

Structural Information

Molecular Formula
C22H27N3O2S
SMILES
CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C22H27N3O2S/c1-3-27-22(26)23-17-8-9-21-18(15-17)19(25-12-10-24(2)11-13-25)14-16-6-4-5-7-20(16)28-21/h4-9,15,19H,3,10-14H2,1-2H3,(H,23,26)
InChIKey
FRRISXHBMXGNFP-UHFFFAOYSA-N
Compound name
ethyl N-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1824 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18968 195.1
[M+Na]+ 420.17162 198.4
[M-H]- 396.17512 200.3
[M+NH4]+ 415.21622 204.9
[M+K]+ 436.14556 197.5
[M+H-H2O]+ 380.17966 186.0
[M+HCOO]- 442.18060 203.4
[M+CH3COO]- 456.19625 201.8
[M+Na-2H]- 418.15707 195.5
[M]+ 397.18185 191.3
[M]- 397.18295 191.3
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.