CID 98636

Nsc 155948

Structural Information

Molecular Formula
C11H18ClN3O4
SMILES
COC(=O)C1CCC(CC1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C11H18ClN3O4/c1-19-10(16)8-2-4-9(5-3-8)13-11(17)15(14-18)7-6-12/h8-9H,2-7H2,1H3,(H,13,17)
InChIKey
YSVWGWBSXUMUGW-UHFFFAOYSA-N
Compound name
methyl 4-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

291.09857 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10585 164.2
[M+Na]+ 314.08779 167.6
[M-H]- 290.09129 169.4
[M+NH4]+ 309.13239 180.5
[M+K]+ 330.06173 167.5
[M+H-H2O]+ 274.09583 157.5
[M+HCOO]- 336.09677 183.8
[M+CH3COO]- 350.11242 209.8
[M+Na-2H]- 312.07324 165.7
[M]+ 291.09802 166.1
[M]- 291.09912 166.1
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