CID 319665

Donu

Structural Information

Molecular Formula
C9H16ClN3O4
SMILES
C1C[C@H](C([C@H](C1)O)NC(=O)N(CCCl)N=O)O
InChI
InChI=1S/C9H16ClN3O4/c10-4-5-13(12-17)9(16)11-8-6(14)2-1-3-7(8)15/h6-8,14-15H,1-5H2,(H,11,16)/t6-,7+,8?
InChIKey
BQIFCAGMUAMYDV-DHBOJHSNSA-N
Compound name
1-(2-chloroethyl)-3-[(2S,6R)-2,6-dihydroxycyclohexyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

205
Patents

265.08295 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09023 155.9
[M+Na]+ 288.07217 160.2
[M-H]- 264.07567 158.9
[M+NH4]+ 283.11677 172.2
[M+K]+ 304.04611 159.0
[M+H-H2O]+ 248.08021 150.2
[M+HCOO]- 310.08115 174.0
[M+CH3COO]- 324.09680 200.9
[M+Na-2H]- 286.05762 158.0
[M]+ 265.08240 155.1
[M]- 265.08350 155.1
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