CID 2815734

720664-62-0

Structural Information

Molecular Formula
C18H24F3N3O3
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(26)24-10-4-9-23(11-12-24)15(25)22-14-7-5-13(6-8-14)18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H,22,25)
InChIKey
YPKAHRYADWTSGK-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

5
Patents

387.17697 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18425 180.9
[M+Na]+ 410.16619 183.8
[M-H]- 386.16969 181.7
[M+NH4]+ 405.21079 188.9
[M+K]+ 426.14013 186.4
[M+H-H2O]+ 370.17423 169.8
[M+HCOO]- 432.17517 191.0
[M+CH3COO]- 446.19082 218.4
[M+Na-2H]- 408.15164 181.7
[M]+ 387.17642 172.5
[M]- 387.17752 172.5
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