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]+ 253.085916 154.2
[M+Na]+ 275.067858 161.7
[M-H]- 251.071364 161.2
[M+NH4]+ 270.112463 169.9
[M+K]+ 291.041798 158.7
[M+H-H2O]+ 235.075900 146.7
[M+HCOO]- 297.076841 173.6
[M+CH3COO]- 311.092491 166.4
[M+Na-2H]- 273.053306 161.1
[M]+ 252.07809142 153.8
[M]- 252.07918858 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