CID 4089812

2',4'-dichloro-1,2,3,6-tetrahydrophthalanilic acid

Structural Information

Molecular Formula
C14H13Cl2NO3
SMILES
C1C=CCC(C1C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H13Cl2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)
InChIKey
YRHPZOHJQBKKAC-UHFFFAOYSA-N
Compound name
6-[(2,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

313.02725 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.03453 165.5
[M+Na]+ 336.01647 172.7
[M-H]- 312.01997 170.2
[M+NH4]+ 331.06107 180.4
[M+K]+ 351.99041 166.8
[M+H-H2O]+ 296.02451 160.4
[M+HCOO]- 358.02545 176.2
[M+CH3COO]- 372.04110 202.5
[M+Na-2H]- 334.00192 166.0
[M]+ 313.02670 165.7
[M]- 313.02780 165.7
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