CID 20116208

1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O5
SMILES
CC1=C(C=CC(=C1)C(=O)N2CCCC2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H14N2O5/c1-8-7-9(4-5-10(8)15(19)20)12(16)14-6-2-3-11(14)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)
InChIKey
GQHRWPKZHAUFMN-UHFFFAOYSA-N
Compound name
1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.09027 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09755 160.3
[M+Na]+ 301.07949 165.5
[M-H]- 277.08299 164.6
[M+NH4]+ 296.12409 174.8
[M+K]+ 317.05343 159.3
[M+H-H2O]+ 261.08753 157.8
[M+HCOO]- 323.08847 180.1
[M+CH3COO]- 337.10412 189.6
[M+Na-2H]- 299.06494 161.7
[M]+ 278.08972 156.8
[M]- 278.09082 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.