CID 100739

65267-04-1

Structural Information

Molecular Formula
C5H9ClN4O3
SMILES
C(CCl)N(C(=O)NCC(=O)N)N=O
InChI
InChI=1S/C5H9ClN4O3/c6-1-2-10(9-13)5(12)8-3-4(7)11/h1-3H2,(H2,7,11)(H,8,12)
InChIKey
BESOTRXDCHQLBP-UHFFFAOYSA-N
Compound name
2-[[2-chloroethyl(nitroso)carbamoyl]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

208.03632 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.043596 142.1
[M+Na]+ 231.025538 148.0
[M-H]- 207.029044 144.8
[M+NH4]+ 226.070143 161.2
[M+K]+ 246.999478 148.3
[M+H-H2O]+ 191.033580 136.2
[M+HCOO]- 253.034521 166.5
[M+CH3COO]- 267.050171 197.1
[M+Na-2H]- 229.010986 146.2
[M]+ 208.03577142 144.5
[M]- 208.03686858 144.5
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