CID 618520

2,5-dimethyl-1-(3-nitrophenyl)-1h-pyrrole-3-carbaldehyde

Structural Information

Molecular Formula
C13H12N2O3
SMILES
CC1=CC(=C(N1C2=CC(=CC=C2)[N+](=O)[O-])C)C=O
InChI
InChI=1S/C13H12N2O3/c1-9-6-11(8-16)10(2)14(9)12-4-3-5-13(7-12)15(17)18/h3-8H,1-2H3
InChIKey
VPEWMYSPADRRBT-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

244.0848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 153.1
[M+Na]+ 267.07402 167.5
[M+NH4]+ 262.11862 160.7
[M+K]+ 283.04796 165.3
[M-H]- 243.07752 157.3
[M+Na-2H]- 265.05947 160.0
[M]+ 244.08425 156.2
[M]- 244.08535 156.2
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.