CID 17389835

1212096-34-8

Structural Information

Molecular Formula
C11H15NO3
SMILES
CC(C)C[C@H](C(=O)O)N1C=CC=C1C=O
InChI
InChI=1S/C11H15NO3/c1-8(2)6-10(11(14)15)12-5-3-4-9(12)7-13/h3-5,7-8,10H,6H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKey
IFNRDWSKKNGFGN-SNVBAGLBSA-N
Compound name
(2R)-2-(2-formylpyrrol-1-yl)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

209.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.11248 147.4
[M+Na]+ 232.09442 154.0
[M-H]- 208.09792 148.4
[M+NH4]+ 227.13902 165.9
[M+K]+ 248.06836 152.7
[M+H-H2O]+ 192.10246 141.3
[M+HCOO]- 254.10340 167.3
[M+CH3COO]- 268.11905 185.5
[M+Na-2H]- 230.07987 147.5
[M]+ 209.10465 148.8
[M]- 209.10575 148.8
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.