CID 3060064

77614-42-7

Structural Information

Molecular Formula
C14H13NO3
SMILES
CC(C1=CC=C(C=C1)C(=O)C2=CC=CN2)C(=O)O
InChI
InChI=1S/C14H13NO3/c1-9(14(17)18)10-4-6-11(7-5-10)13(16)12-3-2-8-15-12/h2-9,15H,1H3,(H,17,18)
InChIKey
LQCCDTHFUZXHBI-UHFFFAOYSA-N
Compound name
2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.08954 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09682 154.6
[M+Na]+ 266.07876 160.6
[M-H]- 242.08226 157.5
[M+NH4]+ 261.12336 170.5
[M+K]+ 282.05270 157.1
[M+H-H2O]+ 226.08680 147.6
[M+HCOO]- 288.08774 173.5
[M+CH3COO]- 302.10339 187.7
[M+Na-2H]- 264.06421 155.0
[M]+ 243.08899 152.7
[M]- 243.09009 152.7
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.