CID 63212294

1341783-77-4

Structural Information

Molecular Formula
C12H15NO2S
SMILES
CC1=C(C=CC(=C1)C(=O)O)N2CCSCC2
InChI
InChI=1S/C12H15NO2S/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKey
GHSPDGBFXVFFCZ-UHFFFAOYSA-N
Compound name
3-methyl-4-thiomorpholin-4-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.08235 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.089626 151.4
[M+Na]+ 260.071568 157.3
[M-H]- 236.075074 155.0
[M+NH4]+ 255.116173 167.4
[M+K]+ 276.045508 153.6
[M+H-H2O]+ 220.079610 144.4
[M+HCOO]- 282.080551 163.9
[M+CH3COO]- 296.096201 187.2
[M+Na-2H]- 258.057016 151.8
[M]+ 237.08180142 148.8
[M]- 237.08289858 148.8
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.