CID 4868351

2-chloro-1-(4-nitro-1h-pyrrol-2-yl)ethan-1-one

Structural Information

Molecular Formula
C6H5ClN2O3
SMILES
C1=C(NC=C1[N+](=O)[O-])C(=O)CCl
InChI
InChI=1S/C6H5ClN2O3/c7-2-6(10)5-1-4(3-8-5)9(11)12/h1,3,8H,2H2
InChIKey
KPBVFKXOWOKNRB-UHFFFAOYSA-N
Compound name
2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.99887 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.00615 135.7
[M+Na]+ 210.98809 143.8
[M-H]- 186.99159 136.8
[M+NH4]+ 206.03269 154.9
[M+K]+ 226.96203 136.7
[M+H-H2O]+ 170.99613 135.3
[M+HCOO]- 232.99707 155.0
[M+CH3COO]- 247.01272 170.2
[M+Na-2H]- 208.97354 141.4
[M]+ 187.99832 134.7
[M]- 187.99942 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.