CID 374610

Nsc652579

Structural Information

Molecular Formula
C16H11ClO3
SMILES
C1C(=CC2=C(O1)C=CC(=C2)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H11ClO3/c17-14-5-6-15-12(8-14)7-13(9-20-15)10-1-3-11(4-2-10)16(18)19/h1-8H,9H2,(H,18,19)
InChIKey
PIOIBWBMPBCUMO-UHFFFAOYSA-N
Compound name
4-(6-chloro-2H-chromen-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.03967 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04695 160.7
[M+Na]+ 309.02889 170.0
[M-H]- 285.03239 167.9
[M+NH4]+ 304.07349 176.3
[M+K]+ 325.00283 165.4
[M+H-H2O]+ 269.03693 154.1
[M+HCOO]- 331.03787 175.6
[M+CH3COO]- 345.05352 172.9
[M+Na-2H]- 307.01434 166.4
[M]+ 286.03912 163.1
[M]- 286.04022 163.1
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.