CID 3671930

40832-81-3

Structural Information

Molecular Formula
C11H12N2O4
SMILES
C1CCN(C1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O4/c14-11(15)8-3-4-9(10(7-8)13(16)17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey
MKTQASLRSMDHRE-UHFFFAOYSA-N
Compound name
3-nitro-4-pyrrolidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

236.07971 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 149.9
[M+Na]+ 259.06893 155.2
[M-H]- 235.07243 154.0
[M+NH4]+ 254.11353 166.0
[M+K]+ 275.04287 148.9
[M+H-H2O]+ 219.07697 147.3
[M+HCOO]- 281.07791 171.0
[M+CH3COO]- 295.09356 181.1
[M+Na-2H]- 257.05438 153.8
[M]+ 236.07916 145.3
[M]- 236.08026 145.3
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