CID 9167251

1-{[4-(trifluoromethyl)phenyl]methyl}-1,4-diazepane

Structural Information

Molecular Formula
C13H17F3N2
SMILES
C1CNCCN(C1)CC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C13H17F3N2/c14-13(15,16)12-4-2-11(3-5-12)10-18-8-1-6-17-7-9-18/h2-5,17H,1,6-10H2
InChIKey
GHYJRTOWLYPXHK-UHFFFAOYSA-N
Compound name
1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

258.13437 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14165 150.0
[M+Na]+ 281.12359 153.8
[M-H]- 257.12709 149.0
[M+NH4]+ 276.16819 162.1
[M+K]+ 297.09753 153.4
[M+H-H2O]+ 241.13163 139.4
[M+HCOO]- 303.13257 161.4
[M+CH3COO]- 317.14822 193.0
[M+Na-2H]- 279.10904 153.5
[M]+ 258.13382 137.6
[M]- 258.13492 137.6
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

patents stripe