CID 13455

Chlorthal-monomethyl

Structural Information

Molecular Formula
C9H4Cl4O4
SMILES
COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl
InChI
InChI=1S/C9H4Cl4O4/c1-17-9(16)3-6(12)4(10)2(8(14)15)5(11)7(3)13/h1H3,(H,14,15)
InChIKey
SXINVWXSZUQKSW-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

757
Patents

315.88638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.89366 150.6
[M+Na]+ 338.87560 162.2
[M-H]- 314.87910 151.4
[M+NH4]+ 333.92020 166.4
[M+K]+ 354.84954 157.2
[M+H-H2O]+ 298.88364 149.7
[M+HCOO]- 360.88458 152.8
[M+CH3COO]- 374.90023 201.7
[M+Na-2H]- 336.86105 149.9
[M]+ 315.88583 155.8
[M]- 315.88693 155.8
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