CID 599518

284679-97-6

Structural Information

Molecular Formula
C11H12N2O3
SMILES
C1CCN(C1)C2=C(C=C(C=C2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
InChIKey
AONHBESCCBXPAD-UHFFFAOYSA-N
Compound name
3-nitro-4-pyrrolidin-1-ylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

55
Patents

220.0848 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.092076 147.5
[M+Na]+ 243.074018 153.7
[M-H]- 219.077524 152.9
[M+NH4]+ 238.118623 165.2
[M+K]+ 259.047958 147.3
[M+H-H2O]+ 203.082060 144.7
[M+HCOO]- 265.083001 170.9
[M+CH3COO]- 279.098651 181.0
[M+Na-2H]- 241.059466 152.7
[M]+ 220.08425142 144.1
[M]- 220.08534858 144.1
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

patents stripe