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 188.2
[M+Na]+ 389.16579 193.9
[M-H]- 365.16929 195.5
[M+NH4]+ 384.21039 200.9
[M+K]+ 405.13973 191.5
[M+H-H2O]+ 349.17383 180.6
[M+HCOO]- 411.17477 201.3
[M+CH3COO]- 425.19042 196.9
[M+Na-2H]- 387.15124 190.9
[M]+ 366.17602 185.9
[M]- 366.17712 185.9
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.