CID 65495126

1567885-36-2

Structural Information

Molecular Formula
C9H17NO3
SMILES
CC(C)C[C@@H](CC(=O)O)CNC=O
InChI
InChI=1S/C9H17NO3/c1-7(2)3-8(4-9(12)13)5-10-6-11/h6-8H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKey
LXIKBPIUPDQDBK-QMMMGPOBSA-N
Compound name
(3S)-3-(formamidomethyl)-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

187.12085 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.128126 144.6
[M+Na]+ 210.110068 149.0
[M-H]- 186.113574 143.0
[M+NH4]+ 205.154673 163.0
[M+K]+ 226.084008 148.7
[M+H-H2O]+ 170.118110 139.2
[M+HCOO]- 232.119051 165.0
[M+CH3COO]- 246.134701 185.2
[M+Na-2H]- 208.095516 145.9
[M]+ 187.12030142 145.2
[M]- 187.12139858 145.2
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