CID 736217

1-(2-nitrobenzyl)-1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula
C12H10N2O3
SMILES
C1=CC=C(C(=C1)CN2C=CC=C2C=O)[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O3/c15-9-11-5-3-7-13(11)8-10-4-1-2-6-12(10)14(16)17/h1-7,9H,8H2
InChIKey
AKFAPUIPEQSHJL-UHFFFAOYSA-N
Compound name
1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

55
Patents

230.06914 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07642 148.7
[M+Na]+ 253.05836 162.5
[M+NH4]+ 248.10296 156.4
[M+K]+ 269.03230 160.2
[M-H]- 229.06186 152.8
[M+Na-2H]- 251.04381 156.3
[M]+ 230.06859 151.6
[M]- 230.06969 151.6
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

patents stripe