CID 937347

577790-48-8

Structural Information

Molecular Formula
C17H18N4OS
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H18N4OS/c1-12-5-3-4-6-14(12)11-23-17-20-19-16(21(17)18)13-7-9-15(22-2)10-8-13/h3-10H,11,18H2,1-2H3
InChIKey
NICDIWMXKHUYRK-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12740 175.7
[M+Na]+ 349.10934 185.8
[M-H]- 325.11284 182.3
[M+NH4]+ 344.15394 188.1
[M+K]+ 365.08328 179.2
[M+H-H2O]+ 309.11738 166.1
[M+HCOO]- 371.11832 193.1
[M+CH3COO]- 385.13397 186.7
[M+Na-2H]- 347.09479 175.8
[M]+ 326.11957 179.2
[M]- 326.12067 179.2
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.