CID 4388047

539811-09-1

Structural Information

Molecular Formula
C26H26N4O2S2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)NC4=CC(=CC=C4)OC
InChI
InChI=1S/C26H26N4O2S2/c1-18-10-12-23(13-11-18)33-16-24-28-29-26(30(24)21-8-4-6-19(2)14-21)34-17-25(31)27-20-7-5-9-22(15-20)32-3/h4-15H,16-17H2,1-3H3,(H,27,31)
InChIKey
GUXKAWFGTPPZBK-UHFFFAOYSA-N
Compound name
N-(3-methoxyphenyl)-2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.14972 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.15700 214.9
[M+Na]+ 513.13894 223.1
[M-H]- 489.14244 223.9
[M+NH4]+ 508.18354 220.7
[M+K]+ 529.11288 214.0
[M+H-H2O]+ 473.14698 204.6
[M+HCOO]- 535.14792 225.5
[M+CH3COO]- 549.16357 222.3
[M+Na-2H]- 511.12439 211.9
[M]+ 490.14917 220.9
[M]- 490.15027 220.9
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.