CID 58043928

5,5-dimethyl-4h,5h,6h-cyclopenta[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC1(CC2=C(C1)SC(=C2)C(=O)O)C
InChI
InChI=1S/C10H12O2S/c1-10(2)4-6-3-7(9(11)12)13-8(6)5-10/h3H,4-5H2,1-2H3,(H,11,12)
InChIKey
RXULLQCHITUUFS-UHFFFAOYSA-N
Compound name
5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

196.0558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 142.9
[M+Na]+ 219.045018 152.8
[M-H]- 195.048524 147.1
[M+NH4]+ 214.089623 169.2
[M+K]+ 235.018958 150.1
[M+H-H2O]+ 179.053060 140.2
[M+HCOO]- 241.054001 160.0
[M+CH3COO]- 255.069651 179.6
[M+Na-2H]- 217.030466 143.6
[M]+ 196.05525142 145.6
[M]- 196.05634858 145.6
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