CID 3006812

(2,3,4,5,6-pentachlorophenyl) n-[4-(4-fluorophenyl)sulfonylphenyl]carbamate

Structural Information

Molecular Formula
C19H9Cl5FNO4S
SMILES
C1=CC(=CC=C1NC(=O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)S(=O)(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H9Cl5FNO4S/c20-13-14(21)16(23)18(17(24)15(13)22)30-19(27)26-10-3-7-12(8-4-10)31(28,29)11-5-1-9(25)2-6-11/h1-8H,(H,26,27)
InChIKey
IKDPYZKTZBDNAB-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) N-[4-(4-fluorophenyl)sulfonylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.8679 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.87518 204.0
[M+Na]+ 563.85712 213.8
[M-H]- 539.86062 208.7
[M+NH4]+ 558.90172 211.4
[M+K]+ 579.83106 208.4
[M+H-H2O]+ 523.86516 198.8
[M+HCOO]- 585.86610 196.6
[M+CH3COO]- 599.88175 238.2
[M+Na-2H]- 561.84257 200.7
[M]+ 540.86735 209.9
[M]- 540.86845 209.9
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

No patent data available for this compound.