CID 7131406

2-(1h-pyrrol-1-yl)-4h,5h,7h-thieno[2,3-c]thiopyran-3-carboxylic acid

Structural Information

Molecular Formula
C12H11NO2S2
SMILES
C1CSCC2=C1C(=C(S2)N3C=CC=C3)C(=O)O
InChI
InChI=1S/C12H11NO2S2/c14-12(15)10-8-3-6-16-7-9(8)17-11(10)13-4-1-2-5-13/h1-2,4-5H,3,6-7H2,(H,14,15)
InChIKey
VVRYUMXCFLDGRE-UHFFFAOYSA-N
Compound name
2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

265.02313 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.03041 154.3
[M+Na]+ 288.01235 165.1
[M+NH4]+ 283.05695 163.7
[M+K]+ 303.98629 158.9
[M-H]- 264.01585 157.3
[M+Na-2H]- 285.99780 158.9
[M]+ 265.02258 157.5
[M]- 265.02368 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.