CID 3004351

Nsc647314

Structural Information

Molecular Formula
C17H11NO3S2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=S)SC(=O)N3
InChI
InChI=1S/C17H11NO3S2/c19-16(20)13-7-3-11(4-8-13)10-1-5-12(6-2-10)14-9-15(22)23-17(21)18-14/h1-9H,(H,18,21)(H,19,20)
InChIKey
OYOZVVAMZKVSJB-UHFFFAOYSA-N
Compound name
4-[4-(2-oxo-6-sulfanylidene-3H-1,3-thiazin-4-yl)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.01804 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.02532 172.8
[M+Na]+ 364.00726 182.5
[M-H]- 340.01076 179.0
[M+NH4]+ 359.05186 184.1
[M+K]+ 379.98120 173.5
[M+H-H2O]+ 324.01530 165.2
[M+HCOO]- 386.01624 182.9
[M+CH3COO]- 400.03189 182.8
[M+Na-2H]- 361.99271 173.2
[M]+ 341.01749 173.3
[M]- 341.01859 173.3
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.