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

45
Patents

184.0558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06308 140.3
[M+Na]+ 207.04502 148.0
[M-H]- 183.04852 143.1
[M+NH4]+ 202.08962 161.9
[M+K]+ 223.01896 145.9
[M+H-H2O]+ 167.05306 135.4
[M+HCOO]- 229.05400 157.3
[M+CH3COO]- 243.06965 178.6
[M+Na-2H]- 205.03047 139.3
[M]+ 184.05525 142.6
[M]- 184.05635 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