CID 3006810

(2,3,4,5,6-pentachlorophenyl) n-(4-methylsulfonylphenyl)carbamate

Structural Information

Molecular Formula
C14H8Cl5NO4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)NC(=O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C14H8Cl5NO4S/c1-25(22,23)7-4-2-6(3-5-7)20-14(21)24-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3,(H,20,21)
InChIKey
RESPGVFSGXNGGW-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.86166 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.86894 188.3
[M+Na]+ 483.85088 197.9
[M-H]- 459.85438 191.7
[M+NH4]+ 478.89548 198.7
[M+K]+ 499.82482 193.1
[M+H-H2O]+ 443.85892 185.9
[M+HCOO]- 505.85986 181.9
[M+CH3COO]- 519.87551 225.7
[M+Na-2H]- 481.83633 185.6
[M]+ 460.86111 194.0
[M]- 460.86221 194.0
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.