CID 364120

Nsc629789

Structural Information

Molecular Formula
C16H12O4S
SMILES
CC1=CC2=C(C(=C1C)C(=O)O)OC(=CC2=O)C3=CC=CS3
InChI
InChI=1S/C16H12O4S/c1-8-6-10-11(17)7-12(13-4-3-5-21-13)20-15(10)14(9(8)2)16(18)19/h3-7H,1-2H3,(H,18,19)
InChIKey
HLCUCOWOXBLOSU-UHFFFAOYSA-N
Compound name
6,7-dimethyl-4-oxo-2-thiophen-2-ylchromene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.04562 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05290 164.5
[M+Na]+ 323.03484 177.0
[M-H]- 299.03834 173.7
[M+NH4]+ 318.07944 182.0
[M+K]+ 339.00878 173.3
[M+H-H2O]+ 283.04288 159.1
[M+HCOO]- 345.04382 183.1
[M+CH3COO]- 359.05947 200.2
[M+Na-2H]- 321.02029 166.3
[M]+ 300.04507 172.3
[M]- 300.04617 172.3
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.