CID 6882175

307975-55-9

Structural Information

Molecular Formula
C27H27N5O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C=C/C4=CC=CO4
InChI
InChI=1S/C27H27N5O2S/c1-27(2,3)21-15-13-20(14-16-21)25-30-31-26(32(25)22-9-5-4-6-10-22)35-19-24(33)29-28-17-7-11-23-12-8-18-34-23/h4-18H,19H2,1-3H3,(H,29,33)/b11-7+,28-17+
InChIKey
LKQMEKAAQKIWPY-SUOQOJQUSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-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

485.18854 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19582 217.8
[M+Na]+ 508.17776 230.5
[M+NH4]+ 503.22236 222.7
[M+K]+ 524.15170 224.7
[M-H]- 484.18126 225.2
[M+Na-2H]- 506.16321 227.0
[M]+ 485.18799 222.1
[M]- 485.18909 222.1
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.