CID 13681

2-chloro-4,6-dinitrophenol

Structural Information

Molecular Formula
C6H3ClN2O5
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
InChIKey
PCBCIXWBAPIVDV-UHFFFAOYSA-N
Compound name
2-chloro-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

68
Patents

217.97305 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.98033 140.3
[M+Na]+ 240.96227 148.3
[M-H]- 216.96577 143.0
[M+NH4]+ 236.00687 156.8
[M+K]+ 256.93621 137.7
[M+H-H2O]+ 200.97031 145.2
[M+HCOO]- 262.97125 161.4
[M+CH3COO]- 276.98690 172.8
[M+Na-2H]- 238.94772 148.5
[M]+ 217.97250 139.2
[M]- 217.97360 139.2
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