CID 12784668

5-amino-2-(thiomorpholin-4-yl)benzoic acid

Structural Information

Molecular Formula
C11H14N2O2S
SMILES
C1CSCCN1C2=C(C=C(C=C2)N)C(=O)O
InChI
InChI=1S/C11H14N2O2S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
InChIKey
HTDMMZILJVIOAE-UHFFFAOYSA-N
Compound name
5-amino-2-thiomorpholin-4-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

238.0776 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.084876 151.1
[M+Na]+ 261.066818 156.5
[M-H]- 237.070324 154.1
[M+NH4]+ 256.111423 166.4
[M+K]+ 277.040758 152.5
[M+H-H2O]+ 221.074860 143.9
[M+HCOO]- 283.075801 164.2
[M+CH3COO]- 297.091451 188.7
[M+Na-2H]- 259.052266 151.6
[M]+ 238.07705142 146.5
[M]- 238.07814858 146.5
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