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

7
Patents

209.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.112476 147.4
[M+Na]+ 232.094418 154.0
[M-H]- 208.097924 148.4
[M+NH4]+ 227.139023 165.9
[M+K]+ 248.068358 152.7
[M+H-H2O]+ 192.102460 141.3
[M+HCOO]- 254.103401 167.3
[M+CH3COO]- 268.119051 185.5
[M+Na-2H]- 230.079866 147.5
[M]+ 209.10465142 148.8
[M]- 209.10574858 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.