CID 5279643

Chembl426985

Structural Information

Molecular Formula
C19H15NO4S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H15NO4S/c1-24-13-8-6-12(7-9-13)20-18(22)11-25-17-10-16(21)14-4-2-3-5-15(14)19(17)23/h2-10H,11H2,1H3,(H,20,22)
InChIKey
ITWMBPQOQAWALO-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.07217 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07945 179.2
[M+Na]+ 376.06139 186.7
[M-H]- 352.06489 186.7
[M+NH4]+ 371.10599 193.1
[M+K]+ 392.03533 181.7
[M+H-H2O]+ 336.06943 170.9
[M+HCOO]- 398.07037 196.4
[M+CH3COO]- 412.08602 214.6
[M+Na-2H]- 374.04684 181.5
[M]+ 353.07162 183.4
[M]- 353.07272 183.4
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.