CID 21793

Becanthone

Structural Information

Molecular Formula
C22H28N2O2S
SMILES
CCN(CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O)CC(C)(C)O
InChI
InChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3
InChIKey
ATQREMXMJIWUIN-UHFFFAOYSA-N
Compound name
1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

371
Patents

384.18716 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19444 191.6
[M+Na]+ 407.17638 198.7
[M-H]- 383.17988 196.6
[M+NH4]+ 402.22098 205.7
[M+K]+ 423.15032 193.3
[M+H-H2O]+ 367.18442 183.7
[M+HCOO]- 429.18536 207.3
[M+CH3COO]- 443.20101 228.0
[M+Na-2H]- 405.16183 196.2
[M]+ 384.18661 198.3
[M]- 384.18771 198.3
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.