CID 71627311

N-isovaleryl-l-homoserine lactone

Structural Information

Molecular Formula
C9H15NO3
SMILES
CC(C)CC(=O)N[C@H]1CCOC1=O
InChI
InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKey
DUHWGLQNCKHNBY-ZETCQYMHSA-N
Compound name
3-methyl-N-[(3S)-2-oxooxolan-3-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

185.1052 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.112476 142.1
[M+Na]+ 208.094418 147.4
[M-H]- 184.097924 145.9
[M+NH4]+ 203.139023 161.9
[M+K]+ 224.068358 148.1
[M+H-H2O]+ 168.102460 136.6
[M+HCOO]- 230.103401 163.5
[M+CH3COO]- 244.119051 183.5
[M+Na-2H]- 206.079866 144.2
[M]+ 185.10465142 141.5
[M]- 185.10574858 141.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe