CID 24846951

102367-43-1

Structural Information

Molecular Formula
C19H29NO3S
SMILES
CCN(CC)CCOOC(=O)C(C1CCSCC1)C2=CC=CC=C2
InChI
InChI=1S/C19H29NO3S/c1-3-20(4-2)12-13-22-23-19(21)18(16-8-6-5-7-9-16)17-10-14-24-15-11-17/h5-9,17-18H,3-4,10-15H2,1-2H3
InChIKey
RWGPQHYZNPCGGD-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-phenyl-2-(thian-4-yl)ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.18683 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19411 185.9
[M+Na]+ 374.17605 186.0
[M-H]- 350.17955 191.4
[M+NH4]+ 369.22065 198.7
[M+K]+ 390.14999 184.1
[M+H-H2O]+ 334.18409 176.9
[M+HCOO]- 396.18503 199.3
[M+CH3COO]- 410.20068 216.1
[M+Na-2H]- 372.16150 183.4
[M]+ 351.18628 187.5
[M]- 351.18738 187.5
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.