CID 15957505

[2-[(4-amino-5-thioxo-1h-1,2,4-triazol-3-yl)methoxy]-5-methyl-phenyl]-(p-tolyl)methanone

Structural Information

Molecular Formula
C18H18N4O2S
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)C)OCC3=NNC(=S)N3N
InChI
InChI=1S/C18H18N4O2S/c1-11-3-6-13(7-4-11)17(23)14-9-12(2)5-8-15(14)24-10-16-20-21-18(25)22(16)19/h3-9H,10,19H2,1-2H3,(H,21,25)
InChIKey
NDACHPYHZXXJGR-UHFFFAOYSA-N
Compound name
[2-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-5-methylphenyl]-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.11505 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12233 183.3
[M+Na]+ 377.10427 193.2
[M-H]- 353.10777 188.9
[M+NH4]+ 372.14887 193.7
[M+K]+ 393.07821 185.6
[M+H-H2O]+ 337.11231 174.3
[M+HCOO]- 399.11325 198.3
[M+CH3COO]- 413.12890 193.2
[M+Na-2H]- 375.08972 181.0
[M]+ 354.11450 185.3
[M]- 354.11560 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.