CID 389237

3-(2-methyl-1,3-thiazol-4-yl)-6-nitro-2h-chromen-2-one

Structural Information

Molecular Formula
C13H8N2O4S
SMILES
CC1=NC(=CS1)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C13H8N2O4S/c1-7-14-11(6-20-7)10-5-8-4-9(15(17)18)2-3-12(8)19-13(10)16/h2-6H,1H3
InChIKey
GLWXFKNNQNFRQB-UHFFFAOYSA-N
Compound name
3-(2-methyl-1,3-thiazol-4-yl)-6-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.02048 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02776 159.6
[M+Na]+ 311.00970 170.8
[M-H]- 287.01320 168.6
[M+NH4]+ 306.05430 175.4
[M+K]+ 326.98364 163.4
[M+H-H2O]+ 271.01774 157.1
[M+HCOO]- 333.01868 180.6
[M+CH3COO]- 347.03433 192.3
[M+Na-2H]- 308.99515 166.5
[M]+ 288.01993 164.5
[M]- 288.02103 164.5
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.