CID 203494

14572-50-0

Structural Information

Molecular Formula
C8H5Cl3N2O4
SMILES
CNC(=O)OC1=C(C(=C(C=C1Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H5Cl3N2O4/c1-12-8(14)17-7-4(10)2-3(9)5(11)6(7)13(15)16/h2H,1H3,(H,12,14)
InChIKey
ZQIUPCJOANRBAP-UHFFFAOYSA-N
Compound name
(3,4,6-trichloro-2-nitrophenyl) N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.9315 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.93878 157.3
[M+Na]+ 320.92072 166.4
[M-H]- 296.92422 159.5
[M+NH4]+ 315.96532 173.0
[M+K]+ 336.89466 158.6
[M+H-H2O]+ 280.92876 159.2
[M+HCOO]- 342.92970 168.6
[M+CH3COO]- 356.94535 195.3
[M+Na-2H]- 318.90617 160.5
[M]+ 297.93095 161.0
[M]- 297.93205 161.0
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