CID 1051702

676470-23-8

Structural Information

Molecular Formula
C18H19FN4O3S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(N2N)SCC3=CC=CC=C3F
InChI
InChI=1S/C18H19FN4O3S/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-22-18(23(17)20)27-10-11-6-4-5-7-13(11)19/h4-9H,10,20H2,1-3H3
InChIKey
CQDOUOQAHDHEEJ-UHFFFAOYSA-N
Compound name
3-[(2-fluorophenyl)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

390.11618 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12346 189.5
[M+Na]+ 413.10540 200.1
[M-H]- 389.10890 195.2
[M+NH4]+ 408.15000 199.4
[M+K]+ 429.07934 194.2
[M+H-H2O]+ 373.11344 178.9
[M+HCOO]- 435.11438 205.7
[M+CH3COO]- 449.13003 221.5
[M+Na-2H]- 411.09085 187.5
[M]+ 390.11563 195.9
[M]- 390.11673 195.9
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.