CID 3861286

539810-84-9

Structural Information

Molecular Formula
C25H23N7O3S
SMILES
COC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C25H23N7O3S/c1-34-18-12-13-22(35-2)20(14-18)26-24(33)16-36-25-29-28-23(32(25)17-8-4-3-5-9-17)15-31-21-11-7-6-10-19(21)27-30-31/h3-14H,15-16H2,1-2H3,(H,26,33)
InChIKey
RCZNBYZLWHSZNG-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.1583 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.16558 215.1
[M+Na]+ 524.14752 230.4
[M+NH4]+ 519.19212 219.6
[M+K]+ 540.12146 225.0
[M-H]- 500.15102 220.3
[M+Na-2H]- 522.13297 224.3
[M]+ 501.15775 219.1
[M]- 501.15885 219.1
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.