CID 5272644

4-chroman-3-ylbenzoic acid

Structural Information

Molecular Formula
C16H14O3
SMILES
C1C(COC2=CC=CC=C21)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H14O3/c17-16(18)12-7-5-11(6-8-12)14-9-13-3-1-2-4-15(13)19-10-14/h1-8,14H,9-10H2,(H,17,18)
InChIKey
FZCCKHAAYHDQJT-UHFFFAOYSA-N
Compound name
4-(3,4-dihydro-2H-chromen-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.0943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 155.3
[M+Na]+ 277.08352 161.7
[M-H]- 253.08702 161.9
[M+NH4]+ 272.12812 170.8
[M+K]+ 293.05746 158.9
[M+H-H2O]+ 237.09156 147.8
[M+HCOO]- 299.09250 173.3
[M+CH3COO]- 313.10815 167.0
[M+Na-2H]- 275.06897 161.2
[M]+ 254.09375 153.4
[M]- 254.09485 153.4
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

No patent data available for this compound.