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]+ 371.11723 186.2
[M+Na]+ 393.09917 195.7
[M-H]- 369.10267 191.7
[M+NH4]+ 388.14377 195.8
[M+K]+ 409.07311 188.8
[M+H-H2O]+ 353.10721 176.9
[M+HCOO]- 415.10815 201.3
[M+CH3COO]- 429.12380 215.1
[M+Na-2H]- 391.08462 184.0
[M]+ 370.10940 189.4
[M]- 370.11050 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.