CID 3070560

86628-19-5

Structural Information

Molecular Formula
C12H12O3S
SMILES
CC1=CC2=C(C=C1)SC(CC2=O)CC(=O)O
InChI
InChI=1S/C12H12O3S/c1-7-2-3-11-9(4-7)10(13)5-8(16-11)6-12(14)15/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKey
HVYXTFLDGCJFSB-UHFFFAOYSA-N
Compound name
2-(6-methyl-4-oxo-2,3-dihydrothiochromen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

236.05072 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05800 149.3
[M+Na]+ 259.03994 161.0
[M+NH4]+ 254.08454 157.8
[M+K]+ 275.01388 153.2
[M-H]- 235.04344 151.0
[M+Na-2H]- 257.02539 153.3
[M]+ 236.05017 151.8
[M]- 236.05127 151.8
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

patents stripe