CID 9842980

Res-1214-2

Structural Information

Molecular Formula
C17H15ClO8
SMILES
CC1=CC(=C(C(=C1)OC2=C(C(=C(C=C2C(=O)OC)OC)Cl)O)C(=O)O)O
InChI
InChI=1S/C17H15ClO8/c1-7-4-9(19)12(16(21)22)10(5-7)26-15-8(17(23)25-3)6-11(24-2)13(18)14(15)20/h4-6,19-20H,1-3H3,(H,21,22)
InChIKey
CAXGJVQIPWBEJY-UHFFFAOYSA-N
Compound name
2-(3-chloro-2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-6-hydroxy-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

382.04553 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05281 181.5
[M+Na]+ 405.03475 194.0
[M+NH4]+ 400.07935 185.4
[M+K]+ 421.00869 190.9
[M-H]- 381.03825 181.5
[M+Na-2H]- 403.02020 184.7
[M]+ 382.04498 183.3
[M]- 382.04608 183.3
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