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]+ 223.04234 143.9
[M+Na]+ 245.02428 151.3
[M-H]- 221.02778 146.9
[M+NH4]+ 240.06888 163.0
[M+K]+ 260.99822 147.8
[M+H-H2O]+ 205.03232 138.6
[M+HCOO]- 267.03326 158.1
[M+CH3COO]- 281.04891 184.3
[M+Na-2H]- 243.00973 146.8
[M]+ 222.03451 144.1
[M]- 222.03561 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.