CID 249007

4,5,6-trichloropyrimidine

Structural Information

Molecular Formula
C4HCl3N2
SMILES
C1=NC(=C(C(=N1)Cl)Cl)Cl
InChI
InChI=1S/C4HCl3N2/c5-2-3(6)8-1-9-4(2)7/h1H
InChIKey
AUWPHGWEYHEAIG-UHFFFAOYSA-N
Compound name
4,5,6-trichloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

505
Patents

181.92053 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.92781 126.0
[M+Na]+ 204.90975 137.9
[M-H]- 180.91325 125.4
[M+NH4]+ 199.95435 144.6
[M+K]+ 220.88369 133.1
[M+H-H2O]+ 164.91779 121.1
[M+HCOO]- 226.91873 133.8
[M+CH3COO]- 240.93438 139.1
[M+Na-2H]- 202.89520 133.0
[M]+ 181.91998 128.0
[M]- 181.92108 128.0
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

No patent data available for this compound.