CID 10752

Coumarin-3-carboxylic acid

Structural Information

Molecular Formula
C10H6O4
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O
InChI
InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
InChIKey
ACMLKANOGIVEPB-UHFFFAOYSA-N
Compound name
2-oxochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

101
References

2163
Patents

190.02661 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.033886 132.8
[M+Na]+ 213.015828 142.8
[M-H]- 189.019334 137.6
[M+NH4]+ 208.060433 151.6
[M+K]+ 228.989768 141.6
[M+H-H2O]+ 173.023870 127.2
[M+HCOO]- 235.024811 154.8
[M+CH3COO]- 249.040461 179.1
[M+Na-2H]- 211.001276 141.7
[M]+ 190.02606142 135.2
[M]- 190.02715858 135.2
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