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]+ 189.006146 135.7
[M+Na]+ 210.988088 143.8
[M-H]- 186.991594 136.8
[M+NH4]+ 206.032693 154.9
[M+K]+ 226.962028 136.7
[M+H-H2O]+ 170.996130 135.3
[M+HCOO]- 232.997071 155.0
[M+CH3COO]- 247.012721 170.2
[M+Na-2H]- 208.973536 141.4
[M]+ 187.99832142 134.7
[M]- 187.99941858 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.