CID 43113941

99173-25-8

Structural Information

Molecular Formula
C10H14O3S
SMILES
CC(C)CSCC1=CC=C(O1)C(=O)O
InChI
InChI=1S/C10H14O3S/c1-7(2)5-14-6-8-3-4-9(13-8)10(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKey
TVRVNZCPVCZDPW-UHFFFAOYSA-N
Compound name
5-(2-methylpropylsulfanylmethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.06636 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.07364 148.0
[M+Na]+ 237.05558 155.3
[M-H]- 213.05908 151.2
[M+NH4]+ 232.10018 167.1
[M+K]+ 253.02952 154.3
[M+H-H2O]+ 197.06362 142.9
[M+HCOO]- 259.06456 164.2
[M+CH3COO]- 273.08021 183.6
[M+Na-2H]- 235.04103 147.6
[M]+ 214.06581 152.6
[M]- 214.06691 152.6
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

No patent data available for this compound.