CID 24846955

102367-45-3

Structural Information

Molecular Formula
C18H27NO3S
SMILES
CN(C)CCCOOC(=O)C(C1CCSCC1)C2=CC=CC=C2
InChI
InChI=1S/C18H27NO3S/c1-19(2)11-6-12-21-22-18(20)17(15-7-4-3-5-8-15)16-9-13-23-14-10-16/h3-5,7-8,16-17H,6,9-14H2,1-2H3
InChIKey
GGNWLXCKTRJORB-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 2-phenyl-2-(thian-4-yl)ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.17117 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17845 181.5
[M+Na]+ 360.16039 182.1
[M-H]- 336.16389 187.3
[M+NH4]+ 355.20499 194.9
[M+K]+ 376.13433 180.4
[M+H-H2O]+ 320.16843 172.7
[M+HCOO]- 382.16937 195.3
[M+CH3COO]- 396.18502 213.2
[M+Na-2H]- 358.14584 179.6
[M]+ 337.17062 182.8
[M]- 337.17172 182.8
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.