CID 5709225

153532-01-5

Structural Information

Molecular Formula
C12H8F3NO
SMILES
C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)C(F)(F)F
InChI
InChI=1S/C12H8F3NO/c13-12(14,15)11(17)6-5-8-7-16-10-4-2-1-3-9(8)10/h1-7,16H/b6-5+
InChIKey
NVKOBNNCHGLNGA-AATRIKPKSA-N
Compound name
(E)-1,1,1-trifluoro-4-(1H-indol-3-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

239.0558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06308 148.0
[M+Na]+ 262.04502 158.1
[M-H]- 238.04852 146.5
[M+NH4]+ 257.08962 166.6
[M+K]+ 278.01896 152.4
[M+H-H2O]+ 222.05306 139.7
[M+HCOO]- 284.05400 165.7
[M+CH3COO]- 298.06965 187.0
[M+Na-2H]- 260.03047 152.8
[M]+ 239.05525 144.4
[M]- 239.05635 144.4
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

patents stripe