CID 45835088

2,2,2-trifluoroethyl n-(2-oxoazepan-3-yl)carbamate

Structural Information

Molecular Formula
C9H13F3N2O3
SMILES
C1CCNC(=O)C(C1)NC(=O)OCC(F)(F)F
InChI
InChI=1S/C9H13F3N2O3/c10-9(11,12)5-17-8(16)14-6-3-1-2-4-13-7(6)15/h6H,1-5H2,(H,13,15)(H,14,16)
InChIKey
PUSDFCJDZUCMSQ-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl N-(2-oxoazepan-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.08783 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09511 142.7
[M+Na]+ 277.07705 145.8
[M-H]- 253.08055 140.4
[M+NH4]+ 272.12165 156.1
[M+K]+ 293.05099 149.0
[M+H-H2O]+ 237.08509 133.8
[M+HCOO]- 299.08603 156.3
[M+CH3COO]- 313.10168 191.6
[M+Na-2H]- 275.06250 145.5
[M]+ 254.08728 132.0
[M]- 254.08838 132.0
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.