CID 402138

Nsc715995

Structural Information

Molecular Formula
C20H21ClN4O4
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)CCN3C(=NC=C3[N+](=O)[O-])C)C
InChI
InChI=1S/C20H21ClN4O4/c1-4-29-20(26)17-11-18(15-5-7-16(21)8-6-15)23(13(17)2)9-10-24-14(3)22-12-19(24)25(27)28/h5-8,11-12H,4,9-10H2,1-3H3
InChIKey
RUYQCTQEXATNJW-UHFFFAOYSA-N
Compound name
ethyl 5-(4-chlorophenyl)-2-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.12512 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13240 199.8
[M+Na]+ 439.11434 208.5
[M-H]- 415.11784 207.4
[M+NH4]+ 434.15894 209.8
[M+K]+ 455.08828 199.0
[M+H-H2O]+ 399.12238 194.6
[M+HCOO]- 461.12332 217.9
[M+CH3COO]- 475.13897 218.7
[M+Na-2H]- 437.09979 199.1
[M]+ 416.12457 206.6
[M]- 416.12567 206.6
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.