CID 45480522

(r)-1-(1-phenylethyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C13H13NO2
SMILES
C[C@H](C1=CC=CC=C1)N2C=CC=C2C(=O)O
InChI
InChI=1S/C13H13NO2/c1-10(11-6-3-2-4-7-11)14-9-5-8-12(14)13(15)16/h2-10H,1H3,(H,15,16)/t10-/m1/s1
InChIKey
BFLKSSGFEWKBMW-SNVBAGLBSA-N
Compound name
1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

215.09464 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 147.5
[M+Na]+ 238.083858 154.6
[M-H]- 214.087364 151.9
[M+NH4]+ 233.128463 165.5
[M+K]+ 254.057798 151.6
[M+H-H2O]+ 198.091900 140.4
[M+HCOO]- 260.092841 168.9
[M+CH3COO]- 274.108491 185.0
[M+Na-2H]- 236.069306 150.0
[M]+ 215.09409142 147.0
[M]- 215.09518858 147.0
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