CID 1307178

476485-78-6

Structural Information

Molecular Formula
C26H24ClN5O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC(=C3)NC(=O)C)OC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H24ClN5O3S/c1-16-4-11-21(12-5-16)32-25(18-6-8-19(27)9-7-18)30-31-26(32)36-15-24(34)29-22-14-20(28-17(2)33)10-13-23(22)35-3/h4-14H,15H2,1-3H3,(H,28,33)(H,29,34)
InChIKey
ZSLQWJATQDOVAY-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.12885 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.13613 223.5
[M+Na]+ 544.11807 231.0
[M-H]- 520.12157 233.3
[M+NH4]+ 539.16267 227.9
[M+K]+ 560.09201 223.2
[M+H-H2O]+ 504.12611 212.4
[M+HCOO]- 566.12705 234.6
[M+CH3COO]- 580.14270 230.6
[M+Na-2H]- 542.10352 220.6
[M]+ 521.12830 230.8
[M]- 521.12940 230.8
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.