CID 15957503

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

Structural Information

Molecular Formula
C16H13BrN4O2S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)Br)OCC3=NNC(=S)N3N
InChI
InChI=1S/C16H13BrN4O2S/c17-11-6-7-12(15(22)10-4-2-1-3-5-10)13(8-11)23-9-14-19-20-16(24)21(14)18/h1-8H,9,18H2,(H,20,24)
InChIKey
KEXGHQWDNHKTJI-UHFFFAOYSA-N
Compound name
[2-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-4-bromophenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.99426 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.00154 173.4
[M+Na]+ 426.98348 185.9
[M-H]- 402.98698 181.3
[M+NH4]+ 422.02808 185.8
[M+K]+ 442.95742 171.2
[M+H-H2O]+ 386.99152 171.4
[M+HCOO]- 448.99246 187.4
[M+CH3COO]- 463.00811 185.5
[M+Na-2H]- 424.96893 175.1
[M]+ 403.99371 193.0
[M]- 403.99481 193.0
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.