CID 4622697

Isopropyl tetrachlorophthalate

Structural Information

Molecular Formula
C11H8Cl4O4
SMILES
CC(C)OC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C11H8Cl4O4/c1-3(2)19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h3H,1-2H3,(H,16,17)
InChIKey
DDOHGXQMISKSCS-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

343.91766 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.92494 157.5
[M+Na]+ 366.90688 168.1
[M-H]- 342.91038 158.2
[M+NH4]+ 361.95148 172.3
[M+K]+ 382.88082 163.2
[M+H-H2O]+ 326.91492 156.6
[M+HCOO]- 388.91586 158.4
[M+CH3COO]- 402.93151 208.0
[M+Na-2H]- 364.89233 155.0
[M]+ 343.91711 163.1
[M]- 343.91821 163.1
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