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

5
Patents

226.02998 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.03726 144.6
[M+Na]+ 249.01920 154.6
[M-H]- 225.02270 148.6
[M+NH4]+ 244.06380 167.6
[M+K]+ 264.99314 151.4
[M+H-H2O]+ 209.02724 140.9
[M+HCOO]- 271.02818 161.7
[M+CH3COO]- 285.04383 181.8
[M+Na-2H]- 247.00465 148.0
[M]+ 226.02943 148.0
[M]- 226.03053 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