CID 3067767

81975-10-2

Structural Information

Molecular Formula
C10H8INO3S
SMILES
CCN1C=C(C(=O)C2=C1C=C(S2)I)C(=O)O
InChI
InChI=1S/C10H8INO3S/c1-2-12-4-5(10(14)15)8(13)9-6(12)3-7(11)16-9/h3-4H,2H2,1H3,(H,14,15)
InChIKey
BHPPZVBYZPMYOK-UHFFFAOYSA-N
Compound name
4-ethyl-2-iodo-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.92697 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.93425 154.4
[M+Na]+ 371.91619 159.6
[M-H]- 347.91969 151.1
[M+NH4]+ 366.96079 169.3
[M+K]+ 387.89013 161.5
[M+H-H2O]+ 331.92423 145.8
[M+HCOO]- 393.92517 167.7
[M+CH3COO]- 407.94082 196.3
[M+Na-2H]- 369.90164 144.7
[M]+ 348.92642 157.8
[M]- 348.92752 157.8
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