CID 97093

Nsc 99431

Structural Information

Molecular Formula
C11H18ClN3O4
SMILES
CCOC(=O)C1(CCCC1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C11H18ClN3O4/c1-2-19-9(16)11(5-3-4-6-11)13-10(17)15(14-18)8-7-12/h2-8H2,1H3,(H,13,17)
InChIKey
DQKFATBSGXKDEH-UHFFFAOYSA-N
Compound name
ethyl 1-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.09857 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10585 164.4
[M+Na]+ 314.08779 168.6
[M-H]- 290.09129 169.8
[M+NH4]+ 309.13239 184.2
[M+K]+ 330.06173 168.4
[M+H-H2O]+ 274.09583 158.8
[M+HCOO]- 336.09677 186.1
[M+CH3COO]- 350.11242 207.6
[M+Na-2H]- 312.07324 167.0
[M]+ 291.09802 168.1
[M]- 291.09912 168.1
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

No patent data available for this compound.