CID 7018229

53391-50-7

Structural Information

Molecular Formula
C6H3Cl3N2O3
SMILES
C1=C(NC=C1[N+](=O)[O-])C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C6H3Cl3N2O3/c7-6(8,9)5(12)4-1-3(2-10-4)11(13)14/h1-2,10H
InChIKey
XFHRTOGIBMVNEV-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

255.92093 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.92821 150.7
[M+Na]+ 278.91015 158.6
[M-H]- 254.91365 150.0
[M+NH4]+ 273.95475 167.3
[M+K]+ 294.88409 150.1
[M+H-H2O]+ 238.91819 151.8
[M+HCOO]- 300.91913 157.6
[M+CH3COO]- 314.93478 180.4
[M+Na-2H]- 276.89560 155.1
[M]+ 255.92038 149.9
[M]- 255.92148 149.9
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