CID 54593903

1-(2,4-difluorophenyl)-5-methyl-1,4-diazepane dihydrochloride

Structural Information

Molecular Formula
C12H16F2N2
SMILES
CC1CCN(CCN1)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C12H16F2N2/c1-9-4-6-16(7-5-15-9)12-3-2-10(13)8-11(12)14/h2-3,8-9,15H,4-7H2,1H3
InChIKey
MMIAVFTUGVDXRX-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-5-methyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12816 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.13544 144.1
[M+Na]+ 249.11738 149.6
[M-H]- 225.12088 145.0
[M+NH4]+ 244.16198 158.0
[M+K]+ 265.09132 149.5
[M+H-H2O]+ 209.12542 134.5
[M+HCOO]- 271.12636 158.3
[M+CH3COO]- 285.14201 154.1
[M+Na-2H]- 247.10283 146.5
[M]+ 226.12761 133.8
[M]- 226.12871 133.8
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.