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 144.5
[M+Na]+ 246.02520 150.3
[M-H]- 222.02870 146.2
[M+NH4]+ 241.06980 163.0
[M+K]+ 261.99914 150.3
[M+H-H2O]+ 206.03324 139.1
[M+HCOO]- 268.03418 167.0
[M+CH3COO]- 282.04983 195.1
[M+Na-2H]- 244.01065 148.6
[M]+ 223.03543 148.7
[M]- 223.03653 148.7
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.