CID 100737

Beta-alanine, n-((2-chloroethyl)nitrosocarbamoyl)-

Structural Information

Molecular Formula
C6H10ClN3O4
SMILES
C(CNC(=O)N(CCCl)N=O)C(=O)O
InChI
InChI=1S/C6H10ClN3O4/c7-2-4-10(9-14)6(13)8-3-1-5(11)12/h1-4H2,(H,8,13)(H,11,12)
InChIKey
FPGDVNUVVGJFDT-UHFFFAOYSA-N
Compound name
3-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.03598 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.04326 144.8
[M+Na]+ 246.02520 151.0
[M+NH4]+ 241.06980 149.6
[M+K]+ 261.99914 148.5
[M-H]- 222.02870 143.0
[M+Na-2H]- 244.01065 146.3
[M]+ 223.03543 144.6
[M]- 223.03653 144.6
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.