CID 6887516

307975-56-0

Structural Information

Molecular Formula
C28H29N5O2S
SMILES
C/C(=C\C1=CC=CO1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C28H29N5O2S/c1-20(17-24-11-8-16-35-24)18-29-30-25(34)19-36-27-32-31-26(33(27)23-9-6-5-7-10-23)21-12-14-22(15-13-21)28(2,3)4/h5-18H,19H2,1-4H3,(H,30,34)/b20-17+,29-18+
InChIKey
JCSNZORYWFHEKJ-WLOALONVSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.2042 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.21148 220.9
[M+Na]+ 522.19342 233.1
[M+NH4]+ 517.23802 225.6
[M+K]+ 538.16736 227.9
[M-H]- 498.19692 228.1
[M+Na-2H]- 520.17887 229.7
[M]+ 499.20365 225.1
[M]- 499.20475 225.1
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.