CID 1993572

578734-96-0

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C18H20N4O2S/c1-12-6-4-5-7-14(12)11-25-18-21-20-17(22(18)19)13-8-9-15(23-2)16(10-13)24-3/h4-10H,11,19H2,1-3H3
InChIKey
NJSDDHHBVRWXED-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1307 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 183.8
[M+Na]+ 379.11992 193.9
[M-H]- 355.12342 190.5
[M+NH4]+ 374.16452 195.0
[M+K]+ 395.09386 187.8
[M+H-H2O]+ 339.12796 174.1
[M+HCOO]- 401.12890 200.9
[M+CH3COO]- 415.14455 194.4
[M+Na-2H]- 377.10537 182.8
[M]+ 356.13015 189.4
[M]- 356.13125 189.4
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.