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 147.8
[M+Na]+ 259.03994 155.6
[M-H]- 235.04344 151.1
[M+NH4]+ 254.08454 166.7
[M+K]+ 275.01388 151.9
[M+H-H2O]+ 219.04798 142.6
[M+HCOO]- 281.04892 161.7
[M+CH3COO]- 295.06457 188.5
[M+Na-2H]- 257.02539 149.6
[M]+ 236.05017 148.8
[M]- 236.05127 148.8
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