CID 145874858

2375269-98-8

Structural Information

Molecular Formula
C12H21F3N2O2
SMILES
CC1CC(NCCN1C(=O)OC(C)(C)C)C(F)(F)F
InChI
InChI=1S/C12H21F3N2O2/c1-8-7-9(12(13,14)15)16-5-6-17(8)10(18)19-11(2,3)4/h8-9,16H,5-7H2,1-4H3
InChIKey
DYHLTJWLMKLWLO-UHFFFAOYSA-N
Compound name
tert-butyl 7-methyl-5-(trifluoromethyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.15552 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16280 152.6
[M+Na]+ 305.14474 156.8
[M-H]- 281.14824 149.4
[M+NH4]+ 300.18934 164.8
[M+K]+ 321.11868 159.6
[M+H-H2O]+ 265.15278 143.8
[M+HCOO]- 327.15372 161.3
[M+CH3COO]- 341.16937 197.8
[M+Na-2H]- 303.13019 154.1
[M]+ 282.15497 143.3
[M]- 282.15607 143.3
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.