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

8
Patents

238.0776 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08488 151.1
[M+Na]+ 261.06682 156.5
[M-H]- 237.07032 154.1
[M+NH4]+ 256.11142 166.4
[M+K]+ 277.04076 152.5
[M+H-H2O]+ 221.07486 143.9
[M+HCOO]- 283.07580 164.2
[M+CH3COO]- 297.09145 188.7
[M+Na-2H]- 259.05227 151.6
[M]+ 238.07705 146.5
[M]- 238.07815 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