CID 198470

1-(2-chloroethyl)-1-nitroso-3-(2,3,4,5-tetrahydroxycyclopentyl)urea

Structural Information

Molecular Formula
C8H14ClN3O6
SMILES
C(CCl)N(C(=O)NC1[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)N=O
InChI
InChI=1S/C8H14ClN3O6/c9-1-2-12(11-18)8(17)10-3-4(13)6(15)7(16)5(3)14/h3-7,13-16H,1-2H2,(H,10,17)/t3?,4-,5+,6-,7+
InChIKey
GTYNDEHFHVQCHI-JMTYFUNVSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxycyclopentyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.0571 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06438 157.1
[M+Na]+ 306.04632 161.1
[M+NH4]+ 301.09092 160.6
[M+K]+ 322.02026 162.5
[M-H]- 282.04982 154.9
[M+Na-2H]- 304.03177 155.9
[M]+ 283.05655 156.3
[M]- 283.05765 156.3
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

No patent data available for this compound.