CID 43550

Acetic acid, (4-(3-(2-fluoroethyl)-3-nitrosoureido)cyclohexyl)methyl ester, (e)-

Structural Information

Molecular Formula
C12H20FN3O4
SMILES
CC(=O)OCC1CCC(CC1)NC(=O)N(CCF)N=O
InChI
InChI=1S/C12H20FN3O4/c1-9(17)20-8-10-2-4-11(5-3-10)14-12(18)16(15-19)7-6-13/h10-11H,2-8H2,1H3,(H,14,18)
InChIKey
DSAIPBQRUPSXOR-UHFFFAOYSA-N
Compound name
[4-[[2-fluoroethyl(nitroso)carbamoyl]amino]cyclohexyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

289.1438 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.15108 164.4
[M+Na]+ 312.13302 166.6
[M-H]- 288.13652 168.0
[M+NH4]+ 307.17762 179.7
[M+K]+ 328.10696 167.9
[M+H-H2O]+ 272.14106 155.4
[M+HCOO]- 334.14200 187.0
[M+CH3COO]- 348.15765 211.9
[M+Na-2H]- 310.11847 165.3
[M]+ 289.14325 163.3
[M]- 289.14435 163.3
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

No patent data available for this compound.