CID 374611

Nsc652580

Structural Information

Molecular Formula
C16H13ClO3
SMILES
C1C(COC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H13ClO3/c17-14-5-6-15-12(8-14)7-13(9-20-15)10-1-3-11(4-2-10)16(18)19/h1-6,8,13H,7,9H2,(H,18,19)
InChIKey
IKIPJRAJLLHCEX-UHFFFAOYSA-N
Compound name
4-(6-chloro-3,4-dihydro-2H-chromen-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05533 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06261 161.9
[M+Na]+ 311.04455 170.1
[M-H]- 287.04805 168.7
[M+NH4]+ 306.08915 177.3
[M+K]+ 327.01849 165.7
[M+H-H2O]+ 271.05259 155.3
[M+HCOO]- 333.05353 175.3
[M+CH3COO]- 347.06918 173.5
[M+Na-2H]- 309.03000 166.6
[M]+ 288.05478 162.9
[M]- 288.05588 162.9
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.