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 225.5
[M+Na]+ 522.19342 232.1
[M-H]- 498.19692 237.7
[M+NH4]+ 517.23802 231.2
[M+K]+ 538.16736 226.3
[M+H-H2O]+ 482.20146 215.1
[M+HCOO]- 544.20240 242.3
[M+CH3COO]- 558.21805 243.1
[M+Na-2H]- 520.17887 223.3
[M]+ 499.20365 232.0
[M]- 499.20475 232.0
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.