CID 15957502

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

Structural Information

Molecular Formula
C16H13ClN4O2S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)OCC3=NNC(=S)N3N
InChI
InChI=1S/C16H13ClN4O2S/c17-11-6-7-13(23-9-14-19-20-16(24)21(14)18)12(8-11)15(22)10-4-2-1-3-5-10/h1-8H,9,18H2,(H,20,24)
InChIKey
IFOVFBIAYPOHCH-UHFFFAOYSA-N
Compound name
[2-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-5-chlorophenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.04477 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05205 179.9
[M+Na]+ 383.03399 190.3
[M-H]- 359.03749 185.2
[M+NH4]+ 378.07859 190.6
[M+K]+ 399.00793 182.0
[M+H-H2O]+ 343.04203 171.3
[M+HCOO]- 405.04297 190.9
[M+CH3COO]- 419.05862 189.8
[M+Na-2H]- 381.01944 178.8
[M]+ 360.04422 182.7
[M]- 360.04532 182.7
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.