CID 6424849

1,2,5-trichloro-3-nitrobenzene

Structural Information

Molecular Formula
C6H2Cl3NO2
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl
InChI
InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H
InChIKey
ZYJBTGNUWOMRBG-UHFFFAOYSA-N
Compound name
1,2,5-trichloro-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

224.91512 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.92240 140.4
[M+Na]+ 247.90434 150.5
[M-H]- 223.90784 142.3
[M+NH4]+ 242.94894 159.1
[M+K]+ 263.87828 142.1
[M+H-H2O]+ 207.91238 142.7
[M+HCOO]- 269.91332 151.5
[M+CH3COO]- 283.92897 181.6
[M+Na-2H]- 245.88979 145.6
[M]+ 224.91457 142.2
[M]- 224.91567 142.2
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

patents stripe