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

15
Patents

258.13437 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.141646 150.0
[M+Na]+ 281.123588 153.8
[M-H]- 257.127094 149.0
[M+NH4]+ 276.168193 162.1
[M+K]+ 297.097528 153.4
[M+H-H2O]+ 241.131630 139.4
[M+HCOO]- 303.132571 161.4
[M+CH3COO]- 317.148221 193.0
[M+Na-2H]- 279.109036 153.5
[M]+ 258.13382142 137.6
[M]- 258.13491858 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