CID 6445348

Xenthiorate

Structural Information

Molecular Formula
C22H29NOS
SMILES
CCC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)SCCN(CC)CC
InChI
InChI=1S/C22H29NOS/c1-4-21(22(24)25-17-16-23(5-2)6-3)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21H,4-6,16-17H2,1-3H3
InChIKey
PFNLUFYAGHJNKJ-UHFFFAOYSA-N
Compound name
S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

355.197 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20428 189.2
[M+Na]+ 378.18622 192.4
[M-H]- 354.18972 195.9
[M+NH4]+ 373.23082 202.6
[M+K]+ 394.16016 187.9
[M+H-H2O]+ 338.19426 180.1
[M+HCOO]- 400.19520 205.5
[M+CH3COO]- 414.21085 221.0
[M+Na-2H]- 376.17167 187.0
[M]+ 355.19645 193.6
[M]- 355.19755 193.6
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.