CID 99745

14572-54-4

Structural Information

Molecular Formula
C13H13Cl3N2O4
SMILES
C1CCC(CC1)NC(=O)OC2=C(C(=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H13Cl3N2O4/c14-8-6-9(15)12(11(10(8)16)18(20)21)22-13(19)17-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,17,19)
InChIKey
JLQMCSGWCSRKSC-UHFFFAOYSA-N
Compound name
(3,4,6-trichloro-2-nitrophenyl) N-cyclohexylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.99408 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.00136 179.0
[M+Na]+ 388.98330 184.2
[M-H]- 364.98680 182.8
[M+NH4]+ 384.02790 191.5
[M+K]+ 404.95724 175.8
[M+H-H2O]+ 348.99134 179.0
[M+HCOO]- 410.99228 186.0
[M+CH3COO]- 425.00793 206.6
[M+Na-2H]- 386.96875 179.6
[M]+ 365.99353 178.6
[M]- 365.99463 178.6
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

No patent data available for this compound.