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 221.5
[M+Na]+ 508.17776 228.9
[M-H]- 484.18126 233.7
[M+NH4]+ 503.22236 227.9
[M+K]+ 524.15170 222.7
[M+H-H2O]+ 468.18580 211.0
[M+HCOO]- 530.18674 239.6
[M+CH3COO]- 544.20239 229.9
[M+Na-2H]- 506.16321 220.5
[M]+ 485.18799 228.1
[M]- 485.18909 228.1
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.