CID 164295

130246-82-1

Structural Information

Molecular Formula
C12H11F3N4
SMILES
CCCN1C2=C(C=C(C=C2)C#N)N=C(N1)C(F)(F)F
InChI
InChI=1S/C12H11F3N4/c1-2-5-19-10-4-3-8(7-16)6-9(10)17-11(18-19)12(13,14)15/h3-4,6H,2,5H2,1H3,(H,17,18)
InChIKey
SZXLUWBAJHHJMK-UHFFFAOYSA-N
Compound name
1-propyl-3-(trifluoromethyl)-2H-1,2,4-benzotriazine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.09357 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10085 154.9
[M+Na]+ 291.08279 165.2
[M-H]- 267.08629 149.3
[M+NH4]+ 286.12739 166.1
[M+K]+ 307.05673 159.1
[M+H-H2O]+ 251.09083 137.9
[M+HCOO]- 313.09177 163.7
[M+CH3COO]- 327.10742 206.9
[M+Na-2H]- 289.06824 159.4
[M]+ 268.09302 144.9
[M]- 268.09412 144.9
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.