CID 3830211

618441-25-1

Structural Information

Molecular Formula
C23H19FN4OS
SMILES
C1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H19FN4OS/c24-18-13-11-17(12-14-18)21(29)16-30-23-27-26-22(15-25-19-7-3-1-4-8-19)28(23)20-9-5-2-6-10-20/h1-14,25H,15-16H2
InChIKey
CQAKCWQPDYKLRG-UHFFFAOYSA-N
Compound name
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.12637 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 196.9
[M+Na]+ 441.11559 204.6
[M-H]- 417.11909 204.7
[M+NH4]+ 436.16019 204.4
[M+K]+ 457.08953 196.0
[M+H-H2O]+ 401.12363 184.6
[M+HCOO]- 463.12457 212.2
[M+CH3COO]- 477.14022 205.3
[M+Na-2H]- 439.10104 196.7
[M]+ 418.12582 198.0
[M]- 418.12692 198.0
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.