CID 15957504

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

Structural Information

Molecular Formula
C18H18N4O3S
SMILES
CC1=CC(=C(C=C1)OCC2=NNC(=S)N2N)C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H18N4O3S/c1-11-3-8-15(25-10-16-20-21-18(26)22(16)19)14(9-11)17(23)12-4-6-13(24-2)7-5-12/h3-9H,10,19H2,1-2H3,(H,21,26)
InChIKey
AQVPZWXTQZMXHY-UHFFFAOYSA-N
Compound name
[2-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-5-methylphenyl]-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.10995 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.117226 186.2
[M+Na]+ 393.099168 195.7
[M-H]- 369.102674 191.7
[M+NH4]+ 388.143773 195.8
[M+K]+ 409.073108 188.8
[M+H-H2O]+ 353.107210 176.9
[M+HCOO]- 415.108151 201.3
[M+CH3COO]- 429.123801 215.1
[M+Na-2H]- 391.084616 184.0
[M]+ 370.10940142 189.4
[M]- 370.11049858 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

literature stripe

Patent stripe

No patent data available for this compound.