CID 3006816

(2,3,4,5,6-pentachlorophenyl) n-[4-(oxazinan-2-ylsulfonyl)phenyl]carbamate

Structural Information

Molecular Formula
C17H13Cl5N2O5S
SMILES
C1CCON(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C17H13Cl5N2O5S/c18-11-12(19)14(21)16(15(22)13(11)20)29-17(25)23-9-3-5-10(6-4-9)30(26,27)24-7-1-2-8-28-24/h3-6H,1-2,7-8H2,(H,23,25)
InChIKey
TUAZFNDLBHLJJG-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) N-[4-(oxazinan-2-ylsulfonyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.8988 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.90608 204.1
[M+Na]+ 554.88802 210.8
[M-H]- 530.89152 208.5
[M+NH4]+ 549.93262 209.0
[M+K]+ 570.86196 208.3
[M+H-H2O]+ 514.89606 198.9
[M+HCOO]- 576.89700 192.6
[M+CH3COO]- 590.91265 235.4
[M+Na-2H]- 552.87347 201.1
[M]+ 531.89825 207.6
[M]- 531.89935 207.6
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.