CID 59626

Asp cnu

Structural Information

Molecular Formula
C9H14ClN3O6
SMILES
COC(=O)C[C@@H](C(=O)OC)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H14ClN3O6/c1-18-7(14)5-6(8(15)19-2)11-9(16)13(12-17)4-3-10/h6H,3-5H2,1-2H3,(H,11,16)/t6-/m0/s1
InChIKey
FDKBKAFVAHKZMW-LURJTMIESA-N
Compound name
dimethyl (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0571 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06438 160.9
[M+Na]+ 318.04632 165.8
[M-H]- 294.04982 163.9
[M+NH4]+ 313.09092 177.1
[M+K]+ 334.02026 167.6
[M+H-H2O]+ 278.05436 154.9
[M+HCOO]- 340.05530 182.8
[M+CH3COO]- 354.07095 210.5
[M+Na-2H]- 316.03177 162.2
[M]+ 295.05655 169.1
[M]- 295.05765 169.1
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.