CID 24846953

102367-44-2

Structural Information

Molecular Formula
C17H25NO3S
SMILES
CN(C)CCOOC(=O)C(C1CCSCC1)C2=CC=CC=C2
InChI
InChI=1S/C17H25NO3S/c1-18(2)10-11-20-21-17(19)16(14-6-4-3-5-7-14)15-8-12-22-13-9-15/h3-7,15-16H,8-13H2,1-2H3
InChIKey
SQPYCTYJKKRDHG-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-phenyl-2-(thian-4-yl)ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15552 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16280 177.2
[M+Na]+ 346.14474 178.1
[M-H]- 322.14824 183.1
[M+NH4]+ 341.18934 191.1
[M+K]+ 362.11868 176.7
[M+H-H2O]+ 306.15278 168.5
[M+HCOO]- 368.15372 191.3
[M+CH3COO]- 382.16937 210.2
[M+Na-2H]- 344.13019 175.7
[M]+ 323.15497 178.1
[M]- 323.15607 178.1
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.