CID 16729260

Chembl242997

Structural Information

Molecular Formula
C20H16N6O2S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NNC(=S)N3NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H16N6O2S2/c27-17(13-7-3-1-4-8-13)22-19-21-15(12-30-19)11-16-23-24-20(29)26(16)25-18(28)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,24,29)(H,25,28)(H,21,22,27)
InChIKey
AWGZLVOZDDBKNB-UHFFFAOYSA-N
Compound name
N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.0776 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.08488 195.9
[M+Na]+ 459.06682 205.4
[M-H]- 435.07032 204.3
[M+NH4]+ 454.11142 203.4
[M+K]+ 475.04076 196.7
[M+H-H2O]+ 419.07486 187.7
[M+HCOO]- 481.07580 208.7
[M+CH3COO]- 495.09145 204.5
[M+Na-2H]- 457.05227 195.1
[M]+ 436.07705 198.3
[M]- 436.07815 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.