CID 512932

Ethyl 1-(2-hydroxyethoxymethyl)-2-methyl-4-nitro-5-phenyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C17H20N2O6
SMILES
CCOC(=O)C1=C(N(C(=C1[N+](=O)[O-])C2=CC=CC=C2)COCCO)C
InChI
InChI=1S/C17H20N2O6/c1-3-25-17(21)14-12(2)18(11-24-10-9-20)15(16(14)19(22)23)13-7-5-4-6-8-13/h4-8,20H,3,9-11H2,1-2H3
InChIKey
OXQJUFMAAVCNSL-UHFFFAOYSA-N
Compound name
ethyl 1-(2-hydroxyethoxymethyl)-2-methyl-4-nitro-5-phenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.13214 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13942 180.5
[M+Na]+ 371.12136 186.4
[M-H]- 347.12486 185.1
[M+NH4]+ 366.16596 192.6
[M+K]+ 387.09530 179.7
[M+H-H2O]+ 331.12940 176.8
[M+HCOO]- 393.13034 202.7
[M+CH3COO]- 407.14599 204.4
[M+Na-2H]- 369.10681 182.4
[M]+ 348.13159 184.2
[M]- 348.13269 184.2
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.