CID 3697684

676642-55-0

Structural Information

Molecular Formula
C17H17FN4O2S
SMILES
COC1=C(C=C(C=C1)C2=NN=C(N2N)SCC3=CC(=CC=C3)F)OC
InChI
InChI=1S/C17H17FN4O2S/c1-23-14-7-6-12(9-15(14)24-2)16-20-21-17(22(16)19)25-10-11-4-3-5-13(18)8-11/h3-9H,10,19H2,1-2H3
InChIKey
QEXFGRXVYCNRPE-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.10562 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11290 181.6
[M+Na]+ 383.09484 192.2
[M-H]- 359.09834 187.1
[M+NH4]+ 378.13944 192.7
[M+K]+ 399.06878 185.8
[M+H-H2O]+ 343.10288 171.1
[M+HCOO]- 405.10382 198.1
[M+CH3COO]- 419.11947 192.1
[M+Na-2H]- 381.08029 180.6
[M]+ 360.10507 186.0
[M]- 360.10617 186.0
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.