CID 97931

Einecs 211-700-2

Structural Information

Molecular Formula
C8H14ClNO3
SMILES
CC(C)CC(C(=O)O)NC(=O)CCl
InChI
InChI=1S/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
VDUNMYRYEYROFL-UHFFFAOYSA-N
Compound name
2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

207.06622 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.073496 144.8
[M+Na]+ 230.055438 150.4
[M-H]- 206.058944 143.6
[M+NH4]+ 225.100043 163.4
[M+K]+ 246.029378 148.6
[M+H-H2O]+ 190.063480 140.9
[M+HCOO]- 252.064421 160.3
[M+CH3COO]- 266.080071 186.3
[M+Na-2H]- 228.040886 145.1
[M]+ 207.06567142 146.3
[M]- 207.06676858 146.3
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