CID 1833164

307975-51-5

Structural Information

Molecular Formula
C24H20ClN5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C=C/C3=CC=CO3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClN5O2S/c1-17-6-12-20(13-7-17)30-23(18-8-10-19(25)11-9-18)28-29-24(30)33-16-22(31)27-26-14-2-4-21-5-3-15-32-21/h2-15H,16H2,1H3,(H,27,31)/b4-2+,26-14+
InChIKey
BHMKBRLGVXJTRO-FHSXHZEZSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.10263 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.10991 216.9
[M+Na]+ 500.09185 226.7
[M-H]- 476.09535 229.3
[M+NH4]+ 495.13645 224.5
[M+K]+ 516.06579 219.2
[M+H-H2O]+ 460.09989 206.4
[M+HCOO]- 522.10083 232.7
[M+CH3COO]- 536.11648 226.1
[M+Na-2H]- 498.07730 214.6
[M]+ 477.10208 225.7
[M]- 477.10318 225.7
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.