CID 165846435

2839158-42-6

Structural Information

Molecular Formula
C9H7NO4S2
SMILES
CS(=O)(=O)C1=CC2=C(C=C(S2)C(=O)O)N=C1
InChI
InChI=1S/C9H7NO4S2/c1-16(13,14)5-2-7-6(10-4-5)3-8(15-7)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
LSNNBEKTVSRIMC-UHFFFAOYSA-N
Compound name
6-methylsulfonylthieno[3,2-b]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.98166 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.98894 152.3
[M+Na]+ 279.97088 164.0
[M-H]- 255.97438 155.4
[M+NH4]+ 275.01548 171.1
[M+K]+ 295.94482 159.6
[M+H-H2O]+ 239.97892 147.9
[M+HCOO]- 301.97986 164.3
[M+CH3COO]- 315.99551 186.4
[M+Na-2H]- 277.95633 155.5
[M]+ 256.98111 158.5
[M]- 256.98221 158.5
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.