CID 934622

679811-48-4

Structural Information

Molecular Formula
C17H18N4OS
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC(=CC=C3)OC
InChI
InChI=1S/C17H18N4OS/c1-12-6-8-14(9-7-12)16-19-20-17(21(16)18)23-11-13-4-3-5-15(10-13)22-2/h3-10H,11,18H2,1-2H3
InChIKey
BFCVXKJADYAUSB-UHFFFAOYSA-N
Compound name
3-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)-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]+ 327.127396 175.7
[M+Na]+ 349.109338 185.8
[M-H]- 325.112844 182.3
[M+NH4]+ 344.153943 188.1
[M+K]+ 365.083278 179.2
[M+H-H2O]+ 309.117380 166.1
[M+HCOO]- 371.118321 193.1
[M+CH3COO]- 385.133971 186.7
[M+Na-2H]- 347.094786 175.8
[M]+ 326.11957142 179.2
[M]- 326.12066858 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.