CID 27354

P-ethoxythiobenzoic acid o-2-(diethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C15H23NO2S
SMILES
CCN(CC)CCOC(=S)C1=CC=C(C=C1)OCC
InChI
InChI=1S/C15H23NO2S/c1-4-16(5-2)11-12-18-15(19)13-7-9-14(10-8-13)17-6-3/h7-10H,4-6,11-12H2,1-3H3
InChIKey
XFZPMZDFTYSRKS-UHFFFAOYSA-N
Compound name
O-[2-(diethylamino)ethyl] 4-ethoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.14496 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.152236 167.5
[M+Na]+ 304.134178 172.5
[M-H]- 280.137684 171.8
[M+NH4]+ 299.178783 184.4
[M+K]+ 320.108118 170.3
[M+H-H2O]+ 264.142220 159.9
[M+HCOO]- 326.143161 185.8
[M+CH3COO]- 340.158811 205.8
[M+Na-2H]- 302.119626 167.2
[M]+ 281.14441142 174.0
[M]- 281.14550858 174.0
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.