CID 1544121

476484-35-2

Structural Information

Molecular Formula
C26H24ClN5O4S
SMILES
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC
InChI
InChI=1S/C26H24ClN5O4S/c1-16(33)28-19-8-13-23(36-3)22(14-19)29-24(34)15-37-26-31-30-25(17-4-11-21(35-2)12-5-17)32(26)20-9-6-18(27)7-10-20/h4-14H,15H2,1-3H3,(H,28,33)(H,29,34)
InChIKey
RWPPCOCIQHYDIO-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.1238 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.13108 225.4
[M+Na]+ 560.11302 232.5
[M-H]- 536.11652 235.2
[M+NH4]+ 555.15762 229.0
[M+K]+ 576.08696 225.6
[M+H-H2O]+ 520.12106 214.2
[M+HCOO]- 582.12200 236.7
[M+CH3COO]- 596.13765 248.4
[M+Na-2H]- 558.09847 222.9
[M]+ 537.12325 234.0
[M]- 537.12435 234.0
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.