CID 3069649

Claco ser cnu

Structural Information

Molecular Formula
C9H13Cl2N3O6
SMILES
COC(=O)[C@H](COC(=O)CCl)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H13Cl2N3O6/c1-19-8(16)6(5-20-7(15)4-11)12-9(17)14(13-18)3-2-10/h6H,2-5H2,1H3,(H,12,17)/t6-/m0/s1
InChIKey
BSNWBTPNYPWHOJ-LURJTMIESA-N
Compound name
methyl (2S)-3-(2-chloroacetyl)oxy-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.01813 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02541 165.6
[M+Na]+ 352.00735 170.9
[M-H]- 328.01085 168.2
[M+NH4]+ 347.05195 181.0
[M+K]+ 367.98129 171.1
[M+H-H2O]+ 312.01539 160.9
[M+HCOO]- 374.01633 182.7
[M+CH3COO]- 388.03198 214.6
[M+Na-2H]- 349.99280 166.4
[M]+ 329.01758 174.9
[M]- 329.01868 174.9
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.