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

55
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

patents stripe