CID 6477942

(e)-2-(benzotriazol-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile

Structural Information

Molecular Formula
C17H8F6N4
SMILES
C1=CC=C2C(=C1)N=NN2/C(=C/C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)/C#N
InChI
InChI=1S/C17H8F6N4/c18-16(19,20)11-5-10(6-12(8-11)17(21,22)23)7-13(9-24)27-15-4-2-1-3-14(15)25-26-27/h1-8H/b13-7+
InChIKey
NAYCAKFXSSPLPY-NTUHNPAUSA-N
Compound name
(E)-2-(benzotriazol-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.0653 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07258 181.3
[M+Na]+ 405.05452 193.2
[M-H]- 381.05802 176.2
[M+NH4]+ 400.09912 189.7
[M+K]+ 421.02846 184.3
[M+H-H2O]+ 365.06256 160.5
[M+HCOO]- 427.06350 188.9
[M+CH3COO]- 441.07915 224.5
[M+Na-2H]- 403.03997 182.6
[M]+ 382.06475 170.1
[M]- 382.06585 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.