CID 10106210

Methyl 4-(thiomorpholin-4-ylmethyl)benzoate

Structural Information

Molecular Formula
C13H17NO2S
SMILES
COC(=O)C1=CC=C(C=C1)CN2CCSCC2
InChI
InChI=1S/C13H17NO2S/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
InChIKey
LEEYOAINGYHIQD-UHFFFAOYSA-N
Compound name
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 161.2
[M-H]- 250.09072 160.6
[M+NH4]+ 269.13182 172.0
[M+K]+ 290.06116 158.1
[M+H-H2O]+ 234.09526 148.3
[M+HCOO]- 296.09620 169.8
[M+CH3COO]- 310.11185 190.9
[M+Na-2H]- 272.07267 157.0
[M]+ 251.09745 155.2
[M]- 251.09855 155.2
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