CID 15957501

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

Structural Information

Molecular Formula
C17H15ClN4O2S
SMILES
CC1=CC(=C(C=C1)OCC2=NNC(=S)N2N)C(=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H15ClN4O2S/c1-10-5-6-14(24-9-15-20-21-17(25)22(15)19)13(7-10)16(23)11-3-2-4-12(18)8-11/h2-8H,9,19H2,1H3,(H,21,25)
InChIKey
JJFNQKKJUFZGSU-UHFFFAOYSA-N
Compound name
[2-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-5-methylphenyl]-(3-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.06042 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06770 184.8
[M+Na]+ 397.04964 195.6
[M-H]- 373.05314 190.4
[M+NH4]+ 392.09424 195.3
[M+K]+ 413.02358 187.1
[M+H-H2O]+ 357.05768 176.3
[M+HCOO]- 419.05862 195.5
[M+CH3COO]- 433.07427 194.6
[M+Na-2H]- 395.03509 182.5
[M]+ 374.05987 188.4
[M]- 374.06097 188.4
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.