CID 121108

Perithiaden

Structural Information

Molecular Formula
C20H21NS
SMILES
CN1CCC(=C2C3=CC=CC=C3CSC4=CC=CC=C42)CC1
InChI
InChI=1S/C20H21NS/c1-21-12-10-15(11-13-21)20-17-7-3-2-6-16(17)14-22-19-9-5-4-8-18(19)20/h2-9H,10-14H2,1H3
InChIKey
MBGXTYVKSKOCFX-UHFFFAOYSA-N
Compound name
4-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

307.13947 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14675 172.8
[M+Na]+ 330.12869 185.8
[M+NH4]+ 325.17329 182.8
[M+K]+ 346.10263 175.4
[M-H]- 306.13219 178.7
[M+Na-2H]- 328.11414 179.8
[M]+ 307.13892 177.0
[M]- 307.14002 177.0
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