CID 1865109

676643-35-9

Structural Information

Molecular Formula
C17H16F2N4O2S
SMILES
COC1=C(C=C(C=C1)C2=NN=C(N2N)SCC3=C(C=CC=C3F)F)OC
InChI
InChI=1S/C17H16F2N4O2S/c1-24-14-7-6-10(8-15(14)25-2)16-21-22-17(23(16)20)26-9-11-12(18)4-3-5-13(11)19/h3-8H,9,20H2,1-2H3
InChIKey
GUYGHWARUWNNTC-UHFFFAOYSA-N
Compound name
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0962 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10348 184.6
[M+Na]+ 401.08542 196.0
[M-H]- 377.08892 189.0
[M+NH4]+ 396.13002 195.0
[M+K]+ 417.05936 189.1
[M+H-H2O]+ 361.09346 173.3
[M+HCOO]- 423.09440 199.9
[M+CH3COO]- 437.11005 219.1
[M+Na-2H]- 399.07087 182.2
[M]+ 378.09565 188.3
[M]- 378.09675 188.3
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.