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 155.5
[M+Na]+ 283.06892 167.4
[M+NH4]+ 278.11352 161.9
[M+K]+ 299.04286 167.4
[M-H]- 259.07242 158.2
[M+Na-2H]- 281.05437 161.2
[M]+ 260.07915 157.6
[M]- 260.08025 157.6
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