CID 63012489

1-(1-phenylpropan-2-yl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C14H15NO2
SMILES
CC(CC1=CC=CC=C1)N2C=CC=C2C(=O)O
InChI
InChI=1S/C14H15NO2/c1-11(10-12-6-3-2-4-7-12)15-9-5-8-13(15)14(16)17/h2-9,11H,10H2,1H3,(H,16,17)
InChIKey
KKMIUDPARJGYMX-UHFFFAOYSA-N
Compound name
1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.11028 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.117556 152.2
[M+Na]+ 252.099498 158.8
[M-H]- 228.103004 156.4
[M+NH4]+ 247.144103 169.6
[M+K]+ 268.073438 155.6
[M+H-H2O]+ 212.107540 144.9
[M+HCOO]- 274.108481 173.2
[M+CH3COO]- 288.124131 188.0
[M+Na-2H]- 250.084946 154.2
[M]+ 229.10973142 152.0
[M]- 229.11082858 152.0
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

No patent data available for this compound.