CID 3164314

5-propylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H10O2S
SMILES
CCCC1=CC=C(S1)C(=O)O
InChI
InChI=1S/C8H10O2S/c1-2-3-6-4-5-7(11-6)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKey
GIKRNWSWBGWABK-UHFFFAOYSA-N
Compound name
5-propylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
Patents

170.04015 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04743 135.4
[M+Na]+ 193.02937 143.9
[M-H]- 169.03287 138.3
[M+NH4]+ 188.07397 157.7
[M+K]+ 209.00331 141.5
[M+H-H2O]+ 153.03741 130.7
[M+HCOO]- 215.03835 153.8
[M+CH3COO]- 229.05400 174.7
[M+Na-2H]- 191.01482 136.1
[M]+ 170.03960 138.0
[M]- 170.04070 138.0
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

patents stripe