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 156.3
[M+Na]+ 306.04632 162.1
[M-H]- 282.04982 157.6
[M+NH4]+ 301.09092 172.5
[M+K]+ 322.02026 160.7
[M+H-H2O]+ 266.05436 151.5
[M+HCOO]- 328.05530 174.0
[M+CH3COO]- 342.07095 200.4
[M+Na-2H]- 304.03177 156.1
[M]+ 283.05655 156.8
[M]- 283.05765 156.8
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.