CID 133274

Pyrrolomycin b

Structural Information

Molecular Formula
C11H6Cl4N2O3
SMILES
C1=C(C=C(C(=C1CC2=C(C(=C(N2)Cl)Cl)[N+](=O)[O-])O)Cl)Cl
InChI
InChI=1S/C11H6Cl4N2O3/c12-5-1-4(10(18)6(13)3-5)2-7-9(17(19)20)8(14)11(15)16-7/h1,3,16,18H,2H2
InChIKey
ZIOBWQJYKHDNKP-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-[(4,5-dichloro-3-nitro-1H-pyrrol-2-yl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

353.91324 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.92052 174.9
[M+Na]+ 376.90246 183.9
[M-H]- 352.90596 174.5
[M+NH4]+ 371.94706 187.3
[M+K]+ 392.87640 173.7
[M+H-H2O]+ 336.91050 175.4
[M+HCOO]- 398.91144 176.5
[M+CH3COO]- 412.92709 200.1
[M+Na-2H]- 374.88791 173.8
[M]+ 353.91269 175.1
[M]- 353.91379 175.1
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