CID 736217

22162-51-2

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

85
Patents

230.06914 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.076416 149.2
[M+Na]+ 253.058358 157.0
[M-H]- 229.061864 155.2
[M+NH4]+ 248.102963 166.6
[M+K]+ 269.032298 149.9
[M+H-H2O]+ 213.066400 146.2
[M+HCOO]- 275.067341 175.2
[M+CH3COO]- 289.082991 183.3
[M+Na-2H]- 251.043806 155.8
[M]+ 230.06859142 149.0
[M]- 230.06968858 149.0
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

patents stripe