CID 3056940

Brn 1329266

Structural Information

Molecular Formula
C22H26N2OS
SMILES
CC1=C2C(=C(C=C1)NCCN3CCCCCC3)C(=O)C4=CC=CC=C4S2
InChI
InChI=1S/C22H26N2OS/c1-16-10-11-18(23-12-15-24-13-6-2-3-7-14-24)20-21(25)17-8-4-5-9-19(17)26-22(16)20/h4-5,8-11,23H,2-3,6-7,12-15H2,1H3
InChIKey
IXUXGZDTENUDRX-UHFFFAOYSA-N
Compound name
1-[2-(azepan-1-yl)ethylamino]-4-methylthioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.17657 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18385 187.3
[M+Na]+ 389.16579 200.2
[M+NH4]+ 384.21039 196.0
[M+K]+ 405.13973 189.9
[M-H]- 365.16929 193.2
[M+Na-2H]- 387.15124 194.4
[M]+ 366.17602 191.5
[M]- 366.17712 191.5
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.