CID 497080

Chembl152550

Structural Information

Molecular Formula

C₇H₃Cl₂IN₂O₂

SMILES

C1=C(C(=C(N1CC#CI)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H3Cl2IN2O2/c8-6-5(12(13)14)4-11(7(6)9)3-1-2-10/h4H,3H2

InChIKey

CTTCQEWYGHXTOG-UHFFFAOYSA-N

Compound name

2,3-dichloro-1-(3-iodoprop-2-ynyl)-4-nitropyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 343.86163 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	344.86891	158.0
[M+Na]+	366.85085	163.6
[M-H]-	342.85435	152.5
[M+NH4]+	361.89545	170.3
[M+K]+	382.82479	159.6
[M+H-H2O]+	326.85889	148.4
[M+HCOO]-	388.85983	164.6
[M+CH3COO]-	402.87548	197.5
[M+Na-2H]-	364.83630	150.3
[M]+	343.86108	152.4
[M]-	343.86218	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe