CID 21618467

130105-46-3

Structural Information

Molecular Formula
C10H10O4S
SMILES
C1C(C2=CC=CC=C2S1(=O)=O)CC(=O)O
InChI
InChI=1S/C10H10O4S/c11-10(12)5-7-6-15(13,14)9-4-2-1-3-8(7)9/h1-4,7H,5-6H2,(H,11,12)
InChIKey
SKXBVWGGQFGPID-UHFFFAOYSA-N
Compound name
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

226.02998 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.037256 144.6
[M+Na]+ 249.019198 154.6
[M-H]- 225.022704 148.6
[M+NH4]+ 244.063803 167.6
[M+K]+ 264.993138 151.4
[M+H-H2O]+ 209.027240 140.9
[M+HCOO]- 271.028181 161.7
[M+CH3COO]- 285.043831 181.8
[M+Na-2H]- 247.004646 148.0
[M]+ 226.02943142 148.0
[M]- 226.03052858 148.0
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