CID 60339

Thiobenzoic acid o-2-morpholinoethyl ester hydrochloride

Structural Information

Molecular Formula
C13H17NO2S
SMILES
C1COCCN1CCOC(=S)C2=CC=CC=C2
InChI
InChI=1S/C13H17NO2S/c17-13(12-4-2-1-3-5-12)16-11-8-14-6-9-15-10-7-14/h1-5H,6-11H2
InChIKey
AXSOBOQFXBCXBJ-UHFFFAOYSA-N
Compound name
O-(2-morpholin-4-ylethyl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.098 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10528 156.1
[M+Na]+ 274.08722 160.5
[M-H]- 250.09072 160.9
[M+NH4]+ 269.13182 170.5
[M+K]+ 290.06116 158.5
[M+H-H2O]+ 234.09526 148.1
[M+HCOO]- 296.09620 169.1
[M+CH3COO]- 310.11185 189.8
[M+Na-2H]- 272.07267 158.4
[M]+ 251.09745 155.3
[M]- 251.09855 155.3
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.