CID 345560

1-oxo-1h-isothiochromene-3-carboxylic acid

Structural Information

Molecular Formula
C10H6O3S
SMILES
C1=CC=C2C(=C1)C=C(SC2=O)C(=O)O
InChI
InChI=1S/C10H6O3S/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)
InChIKey
MFYRORXZDLTDBJ-UHFFFAOYSA-N
Compound name
1-oxoisothiochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

12
Patents

206.00377 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.01105 137.3
[M+Na]+ 228.99299 147.2
[M-H]- 204.99649 141.4
[M+NH4]+ 224.03759 157.3
[M+K]+ 244.96693 143.5
[M+H-H2O]+ 189.00103 132.1
[M+HCOO]- 251.00197 154.7
[M+CH3COO]- 265.01762 180.7
[M+Na-2H]- 226.97844 142.5
[M]+ 206.00322 139.9
[M]- 206.00432 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe