CID 300534

1-(2-cl-ethyl)-3-(2,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-urea

Structural Information

Molecular Formula
C9H17ClN2O6
SMILES
C(CCl)NC(=O)NC1C(C(C(OC1O)CO)O)O
InChI
InChI=1S/C9H17ClN2O6/c10-1-2-11-9(17)12-5-7(15)6(14)4(3-13)18-8(5)16/h4-8,13-16H,1-3H2,(H2,11,12,17)
InChIKey
NJVHHCAFWAZGFB-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0775 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08478 160.4
[M+Na]+ 307.06672 165.3
[M-H]- 283.07022 159.2
[M+NH4]+ 302.11132 172.8
[M+K]+ 323.04066 163.0
[M+H-H2O]+ 267.07476 155.7
[M+HCOO]- 329.07570 171.6
[M+CH3COO]- 343.09135 194.2
[M+Na-2H]- 305.05217 161.2
[M]+ 284.07695 158.6
[M]- 284.07805 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.