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 156.7
[M+Na]+ 288.01235 167.1
[M-H]- 264.01585 162.8
[M+NH4]+ 283.05695 177.2
[M+K]+ 303.98629 162.6
[M+H-H2O]+ 248.02039 152.5
[M+HCOO]- 310.02133 168.7
[M+CH3COO]- 324.03698 169.3
[M+Na-2H]- 285.99780 155.4
[M]+ 265.02258 159.6
[M]- 265.02368 159.6
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.