CID 17476059

940242-26-2

Structural Information

Molecular Formula
C13H15FN4
SMILES
C1CCC2=NN=C(N2CC1)C3=C(C=CC(=C3)N)F
InChI
InChI=1S/C13H15FN4/c14-11-6-5-9(15)8-10(11)13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
InChIKey
ZZBFIMROWBQANF-UHFFFAOYSA-N
Compound name
4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.12808 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13536 152.9
[M+Na]+ 269.11730 160.5
[M-H]- 245.12080 156.4
[M+NH4]+ 264.16190 167.8
[M+K]+ 285.09124 159.2
[M+H-H2O]+ 229.12534 142.3
[M+HCOO]- 291.12628 170.4
[M+CH3COO]- 305.14193 163.6
[M+Na-2H]- 267.10275 156.3
[M]+ 246.12753 145.8
[M]- 246.12863 145.8
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.