CID 100254

74729-55-8

Structural Information

Molecular Formula
C10H18ClN3O4
SMILES
CC1C[C@H](C([C@H](C1)O)NC(=O)N(CCCl)N=O)O
InChI
InChI=1S/C10H18ClN3O4/c1-6-4-7(15)9(8(16)5-6)12-10(17)14(13-18)3-2-11/h6-9,15-16H,2-5H2,1H3,(H,12,17)/t6?,7-,8+,9?
InChIKey
KFECAZUQVXZGCG-VGKQMMLZSA-N
Compound name
1-(2-chloroethyl)-3-[(2R,6S)-2,6-dihydroxy-4-methylcyclohexyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.09857 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10585 160.7
[M+Na]+ 302.08779 165.4
[M-H]- 278.09129 163.9
[M+NH4]+ 297.13239 176.7
[M+K]+ 318.06173 164.1
[M+H-H2O]+ 262.09583 155.1
[M+HCOO]- 324.09677 178.4
[M+CH3COO]- 338.11242 205.3
[M+Na-2H]- 300.07324 161.5
[M]+ 279.09802 160.6
[M]- 279.09912 160.6
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.