CID 365153

Nsc632251

Structural Information

Molecular Formula
C17H12Cl2O7
SMILES
COC1=C(C=C(C=C1Cl)C(=O)C2=CC(=C(C(=C2)Cl)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C17H12Cl2O7/c1-25-14-9(16(21)22)3-7(5-11(14)18)13(20)8-4-10(17(23)24)15(26-2)12(19)6-8/h3-6H,1-2H3,(H,21,22)(H,23,24)
InChIKey
STIPDBBCPNHXHC-UHFFFAOYSA-N
Compound name
5-(3-carboxy-5-chloro-4-methoxybenzoyl)-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

397.996 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00328 175.0
[M+Na]+ 420.98522 185.1
[M-H]- 396.98872 180.2
[M+NH4]+ 416.02982 186.7
[M+K]+ 436.95916 181.1
[M+H-H2O]+ 380.99326 170.4
[M+HCOO]- 442.99420 185.3
[M+CH3COO]- 457.00985 216.7
[M+Na-2H]- 418.97067 173.2
[M]+ 397.99545 184.1
[M]- 397.99655 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe