CID 56159

Brn 5577155

Structural Information

Molecular Formula
C9H16ClN3O5
SMILES
C(CCN(C(=O)OCCCl)N=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H16ClN3O5/c10-4-6-18-9(16)13(12-17)5-2-1-3-7(11)8(14)15/h7H,1-6,11H2,(H,14,15)/t7-/m0/s1
InChIKey
OYQOJZUBNHLAMB-ZETCQYMHSA-N
Compound name
(2S)-2-amino-6-[2-chloroethoxycarbonyl(nitroso)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.07785 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08513 160.4
[M+Na]+ 304.06707 164.7
[M-H]- 280.07057 161.2
[M+NH4]+ 299.11167 176.2
[M+K]+ 320.04101 164.9
[M+H-H2O]+ 264.07511 154.5
[M+HCOO]- 326.07605 180.7
[M+CH3COO]- 340.09170 206.6
[M+Na-2H]- 302.05252 161.0
[M]+ 281.07730 165.6
[M]- 281.07840 165.6
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.