CID 3053233

Pentachloropseudilin

Structural Information

Molecular Formula
C10H4Cl5NO
SMILES
C1=C(C=C(C(=C1C2=C(C(=C(N2)Cl)Cl)Cl)O)Cl)Cl
InChI
InChI=1S/C10H4Cl5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H
InChIKey
FBRLLYYPGGXCKT-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-(3,4,5-trichloro-1H-pyrrol-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

24
Patents

328.87357 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.88085 165.5
[M+Na]+ 351.86279 176.7
[M-H]- 327.86629 163.7
[M+NH4]+ 346.90739 179.3
[M+K]+ 367.83673 169.6
[M+H-H2O]+ 311.87083 161.8
[M+HCOO]- 373.87177 160.9
[M+CH3COO]- 387.88742 173.9
[M+Na-2H]- 349.84824 162.3
[M]+ 328.87302 164.5
[M]- 328.87412 164.5
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