CID 1051698

675120-86-2

Structural Information

Molecular Formula
C18H18F2N4O3S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(N2N)SCC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H18F2N4O3S/c1-25-14-7-10(8-15(26-2)16(14)27-3)17-22-23-18(24(17)21)28-9-11-12(19)5-4-6-13(11)20/h4-8H,9,21H2,1-3H3
InChIKey
ARSOPJFHNHNKKX-UHFFFAOYSA-N
Compound name
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.10678 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11406 192.5
[M+Na]+ 431.09600 203.9
[M-H]- 407.09950 197.1
[M+NH4]+ 426.14060 201.8
[M+K]+ 447.06994 197.5
[M+H-H2O]+ 391.10404 181.1
[M+HCOO]- 453.10498 207.5
[M+CH3COO]- 467.12063 225.4
[M+Na-2H]- 429.08145 189.2
[M]+ 408.10623 198.3
[M]- 408.10733 198.3
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.