CID 24843195

Brn 5627343

Structural Information

Molecular Formula
C15H18ClN3O4
SMILES
C1C[C@H](N(C1)C(=O)N(CCCl)N=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H18ClN3O4/c16-8-10-19(17-22)15(21)18-9-4-7-13(18)14(20)23-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-/m0/s1
InChIKey
ZEVSBPMHOXCNLL-ZDUSSCGKSA-N
Compound name
benzyl (2S)-1-[2-chloroethyl(nitroso)carbamoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.09857 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10585 177.1
[M+Na]+ 362.08779 181.6
[M-H]- 338.09129 184.4
[M+NH4]+ 357.13239 191.9
[M+K]+ 378.06173 179.9
[M+H-H2O]+ 322.09583 168.4
[M+HCOO]- 384.09677 196.7
[M+CH3COO]- 398.11242 214.3
[M+Na-2H]- 360.07324 177.6
[M]+ 339.09802 181.3
[M]- 339.09912 181.3
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

No patent data available for this compound.