CID 99239

14572-56-6

Structural Information

Molecular Formula
C13H7Cl3N2O4
SMILES
C1=CC=C(C=C1)NC(=O)OC2=C(C(=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H7Cl3N2O4/c14-8-6-9(15)12(11(10(8)16)18(20)21)22-13(19)17-7-4-2-1-3-5-7/h1-6H,(H,17,19)
InChIKey
JHRWACNGISVENE-UHFFFAOYSA-N
Compound name
(3,4,6-trichloro-2-nitrophenyl) N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

359.94714 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.95442 175.0
[M+Na]+ 382.93636 182.9
[M-H]- 358.93986 179.8
[M+NH4]+ 377.98096 187.8
[M+K]+ 398.91030 174.0
[M+H-H2O]+ 342.94440 174.6
[M+HCOO]- 404.94534 185.9
[M+CH3COO]- 418.96099 205.6
[M+Na-2H]- 380.92181 178.1
[M]+ 359.94659 178.7
[M]- 359.94769 178.7
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