CID 2554777

793679-41-1

Structural Information

Molecular Formula
C16H13NO5S
SMILES
C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C16H13NO5S/c18-15(8-23-14-4-2-1-3-11(14)16(19)20)17-10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H,17,18)(H,19,20)
InChIKey
MJZMXHYGQLJXMG-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

331.05145 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.05873 172.9
[M+Na]+ 354.04067 183.4
[M+NH4]+ 349.08527 179.6
[M+K]+ 370.01461 179.0
[M-H]- 330.04417 178.1
[M+Na-2H]- 352.02612 176.7
[M]+ 331.05090 176.1
[M]- 331.05200 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.