CID 497086

Chembl152161

Structural Information

Molecular Formula
C14H7Cl4IN2O3
SMILES
C1=C(C=C(C(=C1CC2=C(C(=C(N2CC#CI)Cl)Cl)[N+](=O)[O-])O)Cl)Cl
InChI
InChI=1S/C14H7Cl4IN2O3/c15-8-4-7(13(22)9(16)6-8)5-10-12(21(23)24)11(17)14(18)20(10)3-1-2-19/h4,6,22H,3,5H2
InChIKey
FDIPSEAINOLEEF-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-[[4,5-dichloro-1-(3-iodoprop-2-ynyl)-3-nitropyrrol-2-yl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.82556 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.83284 195.9
[M+Na]+ 540.81478 201.5
[M-H]- 516.81828 189.6
[M+NH4]+ 535.85938 202.0
[M+K]+ 556.78872 194.8
[M+H-H2O]+ 500.82282 186.9
[M+HCOO]- 562.82376 191.4
[M+CH3COO]- 576.83941 222.5
[M+Na-2H]- 538.80023 183.2
[M]+ 517.82501 191.1
[M]- 517.82611 191.1
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

No patent data available for this compound.