CID 3051308

2-(3'-nitro-4'-(1''-pyrrolyl)phenyl)propionic acid

Structural Information

Molecular Formula
C13H12N2O4
SMILES
CC(C1=CC(=C(C=C1)N2C=CC=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H12N2O4/c1-9(13(16)17)10-4-5-11(12(8-10)15(18)19)14-6-2-3-7-14/h2-9H,1H3,(H,16,17)
InChIKey
QAKLYIFVMRQGJC-UHFFFAOYSA-N
Compound name
2-(3-nitro-4-pyrrol-1-ylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.0797 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08698 156.0
[M+Na]+ 283.06892 162.1
[M-H]- 259.07242 160.7
[M+NH4]+ 278.11352 171.2
[M+K]+ 299.04286 155.5
[M+H-H2O]+ 243.07696 153.2
[M+HCOO]- 305.07790 178.4
[M+CH3COO]- 319.09355 187.2
[M+Na-2H]- 281.05437 159.6
[M]+ 260.07915 154.4
[M]- 260.08025 154.4
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

patents stripe