CID 3049711

Brn 1393880

Structural Information

Molecular Formula
C8H14ClN3O6
SMILES
C1[C@H]([C@H]([C@H]([C@@H](O1)NC(=O)N(CCCl)N=O)O)O)O
InChI
InChI=1S/C8H14ClN3O6/c9-1-2-12(11-17)8(16)10-7-6(15)5(14)4(13)3-18-7/h4-7,13-15H,1-3H2,(H,10,16)/t4-,5-,6-,7-/m1/s1
InChIKey
VSHYPDVOMNYFCD-DBRKOABJSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0571 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06438 157.9
[M+Na]+ 306.04632 162.8
[M-H]- 282.04982 160.7
[M+NH4]+ 301.09092 171.6
[M+K]+ 322.02026 163.1
[M+H-H2O]+ 266.05436 152.2
[M+HCOO]- 328.05530 174.3
[M+CH3COO]- 342.07095 202.0
[M+Na-2H]- 304.03177 160.5
[M]+ 283.05655 158.8
[M]- 283.05765 158.8
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.