CID 6444971

2-(2-diethylaminoethoxy)-9-benzylidenethioxanthene hydrochloride

Structural Information

Molecular Formula
C26H27NOS
SMILES
CCN(CC)CCOC1=CC\2=C(C=C1)SC3=CC=CC=C3/C2=C\C4=CC=CC=C4
InChI
InChI=1S/C26H27NOS/c1-3-27(4-2)16-17-28-21-14-15-26-24(19-21)23(18-20-10-6-5-7-11-20)22-12-8-9-13-25(22)29-26/h5-15,18-19H,3-4,16-17H2,1-2H3/b23-18+
InChIKey
XFLRTTRXGVJTHT-PTGBLXJZSA-N
Compound name
2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.18134 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18862 196.9
[M+Na]+ 424.17056 202.2
[M-H]- 400.17406 204.9
[M+NH4]+ 419.21516 210.3
[M+K]+ 440.14450 195.3
[M+H-H2O]+ 384.17860 186.9
[M+HCOO]- 446.17954 211.9
[M+CH3COO]- 460.19519 205.7
[M+Na-2H]- 422.15601 199.3
[M]+ 401.18079 200.3
[M]- 401.18189 200.3
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.