CID 40312

52320-86-2

Structural Information

Molecular Formula
C6H10ClN3O4
SMILES
CC(C(=O)O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C6H10ClN3O4/c1-4(5(11)12)8-6(13)10(9-14)3-2-7/h4H,2-3H2,1H3,(H,8,13)(H,11,12)
InChIKey
ORNLZEDGUXUSMV-UHFFFAOYSA-N
Compound name
2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

223.03598 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.04326 144.9
[M+Na]+ 246.02520 150.5
[M-H]- 222.02870 146.7
[M+NH4]+ 241.06980 163.3
[M+K]+ 261.99914 151.1
[M+H-H2O]+ 206.03324 139.6
[M+HCOO]- 268.03418 166.4
[M+CH3COO]- 282.04983 196.1
[M+Na-2H]- 244.01065 147.8
[M]+ 223.03543 148.5
[M]- 223.03653 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe