CID 49766972

1h-pyrrole-1-propanoic acid, 3-(ethoxycarbonyl)-2-methyl-5-(3-nitrophenyl)-, hydrazide

Structural Information

Molecular Formula
C17H20N4O5
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC(=CC=C2)[N+](=O)[O-])CCC(=O)NN)C
InChI
InChI=1S/C17H20N4O5/c1-3-26-17(23)14-10-15(12-5-4-6-13(9-12)21(24)25)20(11(14)2)8-7-16(22)19-18/h4-6,9-10H,3,7-8,18H2,1-2H3,(H,19,22)
InChIKey
AFFRXPKSRZPRME-UHFFFAOYSA-N
Compound name
ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.14337 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15065 182.7
[M+Na]+ 383.13259 187.2
[M-H]- 359.13609 188.2
[M+NH4]+ 378.17719 193.9
[M+K]+ 399.10653 180.6
[M+H-H2O]+ 343.14063 178.3
[M+HCOO]- 405.14157 206.8
[M+CH3COO]- 419.15722 213.4
[M+Na-2H]- 381.11804 184.1
[M]+ 360.14282 182.9
[M]- 360.14392 182.9
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

No patent data available for this compound.