CID 60254

Thiobenzoic acid o-2-(diethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C13H19NOS
SMILES
CCN(CC)CCOC(=S)C1=CC=CC=C1
InChI
InChI=1S/C13H19NOS/c1-3-14(4-2)10-11-15-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKey
QXOKGYBQKJIXLB-UHFFFAOYSA-N
Compound name
O-[2-(diethylamino)ethyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

237.11873 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.12601 155.6
[M+Na]+ 260.10795 160.8
[M-H]- 236.11145 160.0
[M+NH4]+ 255.15255 174.1
[M+K]+ 276.08189 158.5
[M+H-H2O]+ 220.11599 148.4
[M+HCOO]- 282.11693 174.3
[M+CH3COO]- 296.13258 196.8
[M+Na-2H]- 258.09340 156.9
[M]+ 237.11818 159.6
[M]- 237.11928 159.6
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

patents stripe