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
1
Annotation Hits

0
References

178
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

literature stripe

Patent stripe

patents stripe