CID 129138

Pyrroxamycin

Structural Information

Molecular Formula
C12H6Cl4N2O4
SMILES
C1O[C@@H](C2=C(O1)C(=CC(=C2)Cl)Cl)C3=C(C(=C(N3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H6Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2/t11-/m0/s1
InChIKey
CUPRKSFMHRXAFA-NSHDSACASA-N
Compound name
2,3-dichloro-5-[(4S)-6,8-dichloro-4H-1,3-benzodioxin-4-yl]-4-nitro-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

21
Patents

381.90817 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.91545 183.7
[M+Na]+ 404.89739 191.8
[M-H]- 380.90089 185.9
[M+NH4]+ 399.94199 193.8
[M+K]+ 420.87133 184.7
[M+H-H2O]+ 364.90543 183.4
[M+HCOO]- 426.90637 181.5
[M+CH3COO]- 440.92202 206.3
[M+Na-2H]- 402.88284 184.5
[M]+ 381.90762 185.1
[M]- 381.90872 185.1
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