CID 24843194

Brn 5593764

Structural Information

Molecular Formula
C8H12ClN3O5
SMILES
C1[C@H](CN([C@@H]1C(=O)O)C(=O)N(CCCl)N=O)O
InChI
InChI=1S/C8H12ClN3O5/c9-1-2-12(10-17)8(16)11-4-5(13)3-6(11)7(14)15/h5-6,13H,1-4H2,(H,14,15)/t5-,6+/m1/s1
InChIKey
SREDTBXGTYSZFP-RITPCOANSA-N
Compound name
(2S,4R)-1-[2-chloroethyl(nitroso)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.04654 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.05382 153.5
[M+Na]+ 288.03576 159.6
[M-H]- 264.03926 155.8
[M+NH4]+ 283.08036 170.4
[M+K]+ 304.00970 158.9
[M+H-H2O]+ 248.04380 147.6
[M+HCOO]- 310.04474 171.1
[M+CH3COO]- 324.06039 197.2
[M+Na-2H]- 286.02121 153.8
[M]+ 265.04599 155.5
[M]- 265.04709 155.5
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.