CID 5272648

4-(2h-chromen-3-yl)benzoic acid

Structural Information

Molecular Formula
C16H12O3
SMILES
C1C(=CC2=CC=CC=C2O1)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H12O3/c17-16(18)12-7-5-11(6-8-12)14-9-13-3-1-2-4-15(13)19-10-14/h1-9H,10H2,(H,17,18)
InChIKey
MSGSYBOUSWZOIV-UHFFFAOYSA-N
Compound name
4-(2H-chromen-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

252.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08592 154.2
[M+Na]+ 275.06786 161.7
[M-H]- 251.07136 161.2
[M+NH4]+ 270.11246 169.9
[M+K]+ 291.04180 158.7
[M+H-H2O]+ 235.07590 146.7
[M+HCOO]- 297.07684 173.6
[M+CH3COO]- 311.09249 166.4
[M+Na-2H]- 273.05331 161.1
[M]+ 252.07809 153.8
[M]- 252.07919 153.8
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

patents stripe