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

15
Patents

215.09464 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 147.5
[M+Na]+ 238.08386 154.6
[M-H]- 214.08736 151.9
[M+NH4]+ 233.12846 165.5
[M+K]+ 254.05780 151.6
[M+H-H2O]+ 198.09190 140.4
[M+HCOO]- 260.09284 168.9
[M+CH3COO]- 274.10849 185.0
[M+Na-2H]- 236.06931 150.0
[M]+ 215.09409 147.0
[M]- 215.09519 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