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]+ 245.092076 153.0
[M+Na]+ 267.074018 162.3
[M-H]- 243.077524 159.7
[M+NH4]+ 262.118623 170.5
[M+K]+ 283.047958 154.9
[M+H-H2O]+ 227.082060 150.5
[M+HCOO]- 289.083001 178.7
[M+CH3COO]- 303.098651 188.6
[M+Na-2H]- 265.059466 157.9
[M]+ 244.08425142 154.0
[M]- 244.08534858 154.0
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.