CID 5079559

2-methyl-1,1-dioxo-2,3-dihydro-1h-benzo(b)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H10O4S
SMILES
CC1(CC2=CC=CC=C2S1(=O)=O)C(=O)O
InChI
InChI=1S/C10H10O4S/c1-10(9(11)12)6-7-4-2-3-5-8(7)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)
InChIKey
NSWSKGNGXXLTLL-UHFFFAOYSA-N
Compound name
2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

226.02998 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.037256 143.4
[M+Na]+ 249.019198 154.3
[M-H]- 225.022704 147.6
[M+NH4]+ 244.063803 168.4
[M+K]+ 264.993138 151.3
[M+H-H2O]+ 209.027240 140.6
[M+HCOO]- 271.028181 160.4
[M+CH3COO]- 285.043831 181.6
[M+Na-2H]- 247.004646 148.5
[M]+ 226.02943142 147.3
[M]- 226.03052858 147.3
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