CID 5493470

Nm-3

Structural Information

Molecular Formula
C13H12O6
SMILES
CC(C1=CC2=CC(=CC(=C2C(=O)O1)O)OC)C(=O)O
InChI
InChI=1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16)
InChIKey
BPZCXUROMKDLGX-UHFFFAOYSA-N
Compound name
2-(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

170
Patents

264.0634 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07068 154.0
[M+Na]+ 287.05262 166.4
[M+NH4]+ 282.09722 159.8
[M+K]+ 303.02656 163.3
[M-H]- 263.05612 155.0
[M+Na-2H]- 285.03807 157.1
[M]+ 264.06285 155.8
[M]- 264.06395 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe