CID 497085

Chembl152766

Structural Information

Molecular Formula
C13H7Cl2IN2O2
SMILES
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CN(C=C2Cl)CC#CI
InChI
InChI=1S/C13H7Cl2IN2O2/c14-11-4-1-3-9(13(11)18(19)20)10-7-17(6-2-5-16)8-12(10)15/h1,3-4,7-8H,6H2
InChIKey
FHANEJMEHCZUBO-UHFFFAOYSA-N
Compound name
3-chloro-4-(3-chloro-2-nitrophenyl)-1-(3-iodoprop-2-ynyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

419.89294 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.90022 181.2
[M+Na]+ 442.88216 186.5
[M-H]- 418.88566 177.3
[M+NH4]+ 437.92676 190.6
[M+K]+ 458.85610 179.9
[M+H-H2O]+ 402.89020 169.7
[M+HCOO]- 464.89114 186.9
[M+CH3COO]- 478.90679 209.5
[M+Na-2H]- 440.86761 171.7
[M]+ 419.89239 175.6
[M]- 419.89349 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.