CID 82604462

2-(3,4-dihydro-2h-1-benzopyran-7-yl)acetic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
C1CC2=C(C=C(C=C2)CC(=O)O)OC1
InChI
InChI=1S/C11H12O3/c12-11(13)7-8-3-4-9-2-1-5-14-10(9)6-8/h3-4,6H,1-2,5,7H2,(H,12,13)
InChIKey
RFJCMDAOZMETIM-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-2H-chromen-7-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

192.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 138.7
[M+Na]+ 215.067858 145.2
[M-H]- 191.071364 142.2
[M+NH4]+ 210.112463 157.1
[M+K]+ 231.041798 144.0
[M+H-H2O]+ 175.075900 132.9
[M+HCOO]- 237.076841 157.1
[M+CH3COO]- 251.092491 180.2
[M+Na-2H]- 213.053306 145.8
[M]+ 192.07809142 137.4
[M]- 192.07918858 137.4
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