CID 42601

57899-02-2

Structural Information

Molecular Formula
C13H15ClO3
SMILES
CC(C1=CC2=C(C(=C1)Cl)OC(C2)(C)C)C(=O)O
InChI
InChI=1S/C13H15ClO3/c1-7(12(15)16)8-4-9-6-13(2,3)17-11(9)10(14)5-8/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKey
ZXIRWWZPOMQYML-UHFFFAOYSA-N
Compound name
2-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.07097 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07825 153.9
[M+Na]+ 277.06019 163.7
[M-H]- 253.06369 158.4
[M+NH4]+ 272.10479 175.2
[M+K]+ 293.03413 160.6
[M+H-H2O]+ 237.06823 150.9
[M+HCOO]- 299.06917 168.2
[M+CH3COO]- 313.08482 192.4
[M+Na-2H]- 275.04564 156.7
[M]+ 254.07042 158.0
[M]- 254.07152 158.0
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

No patent data available for this compound.