CID 854044

176446-74-5

Structural Information

Molecular Formula
C12H9ClO5
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)O)Cl
InChI
InChI=1S/C12H9ClO5/c1-6-8-3-2-7(17-5-10(14)15)4-9(8)18-12(16)11(6)13/h2-4H,5H2,1H3,(H,14,15)
InChIKey
MXLOCRJKRZBQBM-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

268.01385 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.02113 150.1
[M+Na]+ 291.00307 161.7
[M-H]- 267.00657 155.2
[M+NH4]+ 286.04767 167.2
[M+K]+ 306.97701 159.1
[M+H-H2O]+ 251.01111 145.3
[M+HCOO]- 313.01205 167.1
[M+CH3COO]- 327.02770 193.7
[M+Na-2H]- 288.98852 156.3
[M]+ 268.01330 157.8
[M]- 268.01440 157.8
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