CID 736516

2-methyl-5-phenylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C12H10O3
SMILES
CC1=C(C=C(O1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
InChIKey
VLMNACSEESRUAK-UHFFFAOYSA-N
Compound name
2-methyl-5-phenylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

243
Patents

202.06299 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.07027 141.0
[M+Na]+ 225.05221 149.9
[M-H]- 201.05571 148.0
[M+NH4]+ 220.09681 160.1
[M+K]+ 241.02615 148.3
[M+H-H2O]+ 185.06025 135.4
[M+HCOO]- 247.06119 164.4
[M+CH3COO]- 261.07684 181.7
[M+Na-2H]- 223.03766 145.6
[M]+ 202.06244 142.8
[M]- 202.06354 142.8
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