CID 17485408

941166-01-4

Structural Information

Molecular Formula
C13H14F2N4
SMILES
C1CCC2=NN=C(N2CC1)C3=CC(=C(C=C3F)F)N
InChI
InChI=1S/C13H14F2N4/c14-9-7-10(15)11(16)6-8(9)13-18-17-12-4-2-1-3-5-19(12)13/h6-7H,1-5,16H2
InChIKey
QEKPXVDIUONEPR-UHFFFAOYSA-N
Compound name
2,4-difluoro-5-(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

264.11865 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12593 154.5
[M+Na]+ 287.10787 162.9
[M-H]- 263.11137 157.1
[M+NH4]+ 282.15247 168.8
[M+K]+ 303.08181 161.4
[M+H-H2O]+ 247.11591 143.2
[M+HCOO]- 309.11685 171.0
[M+CH3COO]- 323.13250 165.0
[M+Na-2H]- 285.09332 156.7
[M]+ 264.11810 146.8
[M]- 264.11920 146.8
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.