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

111
Patents

196.0558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06308 142.9
[M+Na]+ 219.04502 152.8
[M-H]- 195.04852 147.1
[M+NH4]+ 214.08962 169.2
[M+K]+ 235.01896 150.1
[M+H-H2O]+ 179.05306 140.2
[M+HCOO]- 241.05400 160.0
[M+CH3COO]- 255.06965 179.6
[M+Na-2H]- 217.03047 143.6
[M]+ 196.05525 145.6
[M]- 196.05635 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