CID 285514

Nsc142500

Structural Information

Molecular Formula
C13H15NO5S
SMILES
CSCCC(C(=O)O)NC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C13H15NO5S/c1-20-7-6-10(13(18)19)14-11(15)8-4-2-3-5-9(8)12(16)17/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKey
HNAFCJCVJBGFFO-UHFFFAOYSA-N
Compound name
2-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

297.0671 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07438 166.3
[M+Na]+ 320.05632 170.0
[M-H]- 296.05982 166.5
[M+NH4]+ 315.10092 179.5
[M+K]+ 336.03026 167.3
[M+H-H2O]+ 280.06436 159.5
[M+HCOO]- 342.06530 179.6
[M+CH3COO]- 356.08095 199.1
[M+Na-2H]- 318.04177 164.0
[M]+ 297.06655 168.0
[M]- 297.06765 168.0
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.