CID 4519050

56311-39-8

Structural Information

Molecular Formula
C9H12O3
SMILES
CC(C)(C)C1=CC=C(O1)C(=O)O
InChI
InChI=1S/C9H12O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKey
JWZMCIVGRRFEEX-UHFFFAOYSA-N
Compound name
5-tert-butylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
Patents

168.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 134.2
[M+Na]+ 191.06786 142.6
[M-H]- 167.07136 137.8
[M+NH4]+ 186.11246 154.9
[M+K]+ 207.04180 142.7
[M+H-H2O]+ 151.07590 130.2
[M+HCOO]- 213.07684 155.4
[M+CH3COO]- 227.09249 175.5
[M+Na-2H]- 189.05331 139.8
[M]+ 168.07809 136.4
[M]- 168.07919 136.4
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