CID 3066913

Brn 5578645

Structural Information

Molecular Formula
C8H12ClN3O4
SMILES
C1C[C@H](N(C1)C(=O)N(CCCl)N=O)C(=O)O
InChI
InChI=1S/C8H12ClN3O4/c9-3-5-12(10-16)8(15)11-4-1-2-6(11)7(13)14/h6H,1-5H2,(H,13,14)/t6-/m0/s1
InChIKey
KSJBRRBPOXIMQX-LURJTMIESA-N
Compound name
(2S)-1-[2-chloroethyl(nitroso)carbamoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.05164 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05892 151.8
[M+Na]+ 272.04086 157.6
[M-H]- 248.04436 155.2
[M+NH4]+ 267.08546 169.9
[M+K]+ 288.01480 157.1
[M+H-H2O]+ 232.04890 145.4
[M+HCOO]- 294.04984 170.7
[M+CH3COO]- 308.06549 196.1
[M+Na-2H]- 270.02631 153.0
[M]+ 249.05109 153.9
[M]- 249.05219 153.9
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.