CID 5493938

Nsc636485

Structural Information

Molecular Formula
C18H15NO3S
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2C(=NC3=CC=CC=C3S)C)O
InChI
InChI=1S/C18H15NO3S/c1-10-9-16(21)22-18-12(10)7-8-14(20)17(18)11(2)19-13-5-3-4-6-15(13)23/h3-9,20,23H,1-2H3
InChIKey
TXLCWPZBFZIOHS-UHFFFAOYSA-N
Compound name
7-hydroxy-4-methyl-8-[C-methyl-N-(2-sulfanylphenyl)carbonimidoyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.07727 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.08455 173.3
[M+Na]+ 348.06649 183.5
[M-H]- 324.06999 182.7
[M+NH4]+ 343.11109 188.0
[M+K]+ 364.04043 179.5
[M+H-H2O]+ 308.07453 165.5
[M+HCOO]- 370.07547 191.1
[M+CH3COO]- 384.09112 211.3
[M+Na-2H]- 346.05194 176.6
[M]+ 325.07672 178.9
[M]- 325.07782 178.9
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.