CID 2759966

120122-47-6

Structural Information

Molecular Formula
C7H5Cl3N2O3
SMILES
CN1C=C(C=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5Cl3N2O3/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10/h2-3H,1H3
InChIKey
WASYNLWEPOHNBM-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

213
Patents

269.93658 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.94386 155.4
[M+Na]+ 292.92580 164.2
[M-H]- 268.92930 156.2
[M+NH4]+ 287.97040 172.4
[M+K]+ 308.89974 156.3
[M+H-H2O]+ 252.93384 156.4
[M+HCOO]- 314.93478 163.4
[M+CH3COO]- 328.95043 187.0
[M+Na-2H]- 290.91125 159.1
[M]+ 269.93603 157.1
[M]- 269.93713 157.1
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

patents stripe