CID 135484890

Nsc658813

Structural Information

Molecular Formula
C16H12N2O4S
SMILES
CC1=C(SC(=N1)/N=C/C2=C(C3=CC=CC=C3OC2=O)O)C(=O)C
InChI
InChI=1S/C16H12N2O4S/c1-8-14(9(2)19)23-16(18-8)17-7-11-13(20)10-5-3-4-6-12(10)22-15(11)21/h3-7,20H,1-2H3/b17-7+
InChIKey
ISNDIKVHVHASTF-REZTVBANSA-N
Compound name
3-[(E)-(5-acetyl-4-methyl-1,3-thiazol-2-yl)iminomethyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05908 173.1
[M+Na]+ 351.04102 185.4
[M-H]- 327.04452 182.2
[M+NH4]+ 346.08562 188.3
[M+K]+ 367.01496 181.5
[M+H-H2O]+ 311.04906 166.1
[M+HCOO]- 373.05000 193.0
[M+CH3COO]- 387.06565 209.0
[M+Na-2H]- 349.02647 175.7
[M]+ 328.05125 181.6
[M]- 328.05235 181.6
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.