CID 11701810

1h-pyrrole-3-carboxylic acid, 2,4-dimethyl-, [(1e)-(5-nitro-2-furanyl)methylene]hydrazide

Structural Information

Molecular Formula
C12H12N4O4
SMILES
CC1=CNC(=C1C(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-])C
InChI
InChI=1S/C12H12N4O4/c1-7-5-13-8(2)11(7)12(17)15-14-6-9-3-4-10(20-9)16(18)19/h3-6,13H,1-2H3,(H,15,17)/b14-6+
InChIKey
JPZWIYGNQDGXOR-MKMNVTDBSA-N
Compound name
2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.08585 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09313 160.1
[M+Na]+ 299.07507 167.2
[M-H]- 275.07857 167.6
[M+NH4]+ 294.11967 175.5
[M+K]+ 315.04901 161.6
[M+H-H2O]+ 259.08311 156.9
[M+HCOO]- 321.08405 188.4
[M+CH3COO]- 335.09970 194.9
[M+Na-2H]- 297.06052 165.9
[M]+ 276.08530 161.1
[M]- 276.08640 161.1
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.