CID 133779

Pyrrolomycin c

Structural Information

Molecular Formula
C11H5Cl4NO2
SMILES
C1=C(C=C(C(=C1C(=O)C2=CC(=C(N2)Cl)Cl)O)Cl)Cl
InChI
InChI=1S/C11H5Cl4NO2/c12-4-1-5(9(17)6(13)2-4)10(18)8-3-7(14)11(15)16-8/h1-3,16-17H
InChIKey
WEZZHODHNYWVJY-UHFFFAOYSA-N
Compound name
(3,5-dichloro-2-hydroxyphenyl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

18
Patents

322.90744 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.91472 162.3
[M+Na]+ 345.89666 173.7
[M-H]- 321.90016 162.8
[M+NH4]+ 340.94126 177.1
[M+K]+ 361.87060 166.1
[M+H-H2O]+ 305.90470 158.4
[M+HCOO]- 367.90564 162.8
[M+CH3COO]- 381.92129 200.0
[M+Na-2H]- 343.88211 160.3
[M]+ 322.90689 163.6
[M]- 322.90799 163.6
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