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 173.6
[M+Na]+ 354.04067 180.1
[M-H]- 330.04417 181.4
[M+NH4]+ 349.08527 186.8
[M+K]+ 370.01461 178.7
[M+H-H2O]+ 314.04871 167.4
[M+HCOO]- 376.04965 188.8
[M+CH3COO]- 390.06530 205.0
[M+Na-2H]- 352.02612 176.2
[M]+ 331.05090 177.9
[M]- 331.05200 177.9
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.