CID 2823323

Kuvjfymfqxubqb-uhfffaoysa-n

Structural Information

Molecular Formula
C18H10F3N3S
SMILES
C1C2=CC=CC=C2C3=NC4=CC(=NN4C(=C31)C(F)(F)F)C5=CC=CS5
InChI
InChI=1S/C18H10F3N3S/c19-18(20,21)17-12-8-10-4-1-2-5-11(10)16(12)22-15-9-13(23-24(15)17)14-6-3-7-25-14/h1-7,9H,8H2
InChIKey
KUVJFYMFQXUBQB-UHFFFAOYSA-N
Compound name
13-thiophen-2-yl-10-(trifluoromethyl)-11,12,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

357.05475 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.062026 179.4
[M+Na]+ 380.043968 194.5
[M-H]- 356.047474 184.4
[M+NH4]+ 375.088573 198.4
[M+K]+ 396.017908 187.7
[M+H-H2O]+ 340.052010 171.4
[M+HCOO]- 402.052951 193.0
[M+CH3COO]- 416.068601 191.4
[M+Na-2H]- 378.029416 179.3
[M]+ 357.05420142 183.6
[M]- 357.05529858 183.6
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.