CID 86346410

1596379-00-8

Structural Information

Molecular Formula
C5H8ClN3O4
SMILES
COC(=O)NC(=NCl)NC(=O)OC
InChI
InChI=1S/C5H8ClN3O4/c1-12-4(10)7-3(9-6)8-5(11)13-2/h1-2H3,(H2,7,8,9,10,11)
InChIKey
PCUVYBUDIWDLNI-UHFFFAOYSA-N
Compound name
methyl N-(N'-chloro-N-methoxycarbonylcarbamimidoyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

395
Patents

209.02034 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.02762 141.2
[M+Na]+ 232.00956 147.9
[M-H]- 208.01306 143.3
[M+NH4]+ 227.05416 160.7
[M+K]+ 247.98350 148.2
[M+H-H2O]+ 192.01760 136.2
[M+HCOO]- 254.01854 164.1
[M+CH3COO]- 268.03419 188.8
[M+Na-2H]- 229.99501 145.8
[M]+ 209.01979 144.6
[M]- 209.02089 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

literature stripe

Patent stripe

patents stripe