CID 6455439

N-(chloroacetyl)-l-isoleucine

Structural Information

Molecular Formula
C8H14ClNO3
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)CCl
InChI
InChI=1S/C8H14ClNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1
InChIKey
HEZNGQNQHGVQLO-FSPLSTOPSA-N
Compound name
(2S,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

207.06622 Da
Monoisotopic Mass

0.8
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

No literature data available for this compound.

Patent stripe

patents stripe