CID 133275

Pyrrolomycin a

Structural Information

Molecular Formula

C₄H₂Cl₂N₂O₂

SMILES

C1=C(C(=C(N1)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C4H2Cl2N2O2/c5-3-2(8(9)10)1-7-4(3)6/h1,7H

InChIKey

CDHAYBUDIPNGGJ-UHFFFAOYSA-N

Compound name

2,3-dichloro-4-nitro-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 34
Patents: 179.94933 Da
Monoisotopic Mass: 2.1
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]+	180.95661	131.8
[M+Na]+	202.93855	141.7
[M-H]-	178.94205	132.4
[M+NH4]+	197.98315	152.0
[M+K]+	218.91249	133.5
[M+H-H2O]+	162.94659	132.6
[M+HCOO]-	224.94753	147.0
[M+CH3COO]-	238.96318	168.6
[M+Na-2H]-	200.92400	137.8
[M]+	179.94878	131.2
[M]-	179.94988	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe