CID 19622689

5681-91-4

Structural Information

Molecular Formula
C9H12O2S
SMILES
CC(C)CC1=CC=C(S1)C(=O)O
InChI
InChI=1S/C9H12O2S/c1-6(2)5-7-3-4-8(12-7)9(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKey
QKSXJQJLJNLEPE-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

184.0558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.063076 140.3
[M+Na]+ 207.045018 148.0
[M-H]- 183.048524 143.1
[M+NH4]+ 202.089623 161.9
[M+K]+ 223.018958 145.9
[M+H-H2O]+ 167.053060 135.4
[M+HCOO]- 229.054001 157.3
[M+CH3COO]- 243.069651 178.6
[M+Na-2H]- 205.030466 139.3
[M]+ 184.05525142 142.6
[M]- 184.05634858 142.6
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