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 162.6
[M+Na]+ 291.08279 172.6
[M+NH4]+ 286.12739 164.1
[M+K]+ 307.05673 163.5
[M-H]- 267.08629 151.5
[M+Na-2H]- 289.06824 163.0
[M]+ 268.09302 159.9
[M]- 268.09412 159.9
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.