CID 3070559

86628-18-4

Structural Information

Molecular Formula
C11H10O3S
SMILES
C1C(SC2=CC=CC=C2C1=O)CC(=O)O
InChI
InChI=1S/C11H10O3S/c12-9-5-7(6-11(13)14)15-10-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,13,14)
InChIKey
WSBIMPCUMHJQCO-UHFFFAOYSA-N
Compound name
2-(4-oxo-2,3-dihydrothiochromen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.03506 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.042336 143.9
[M+Na]+ 245.024278 151.3
[M-H]- 221.027784 146.9
[M+NH4]+ 240.068883 163.0
[M+K]+ 260.998218 147.8
[M+H-H2O]+ 205.032320 138.6
[M+HCOO]- 267.033261 158.1
[M+CH3COO]- 281.048911 184.3
[M+Na-2H]- 243.009726 146.8
[M]+ 222.03451142 144.1
[M]- 222.03560858 144.1
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.