CID 38121

38911-89-6

Structural Information

Molecular Formula
C21H21N5O2S
SMILES
CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)CCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C21H21N5O2S/c1-2-28-20(27)14-29-21-25-24-19(26(21)15-8-4-3-5-9-15)13-12-18-22-16-10-6-7-11-17(16)23-18/h3-11H,2,12-14H2,1H3,(H,22,23)
InChIKey
IJADJCLZZNQISU-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.1416 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.14888 194.8
[M+Na]+ 430.13082 208.9
[M+NH4]+ 425.17542 200.5
[M+K]+ 446.10476 203.2
[M-H]- 406.13432 197.6
[M+Na-2H]- 428.11627 201.8
[M]+ 407.14105 198.0
[M]- 407.14215 198.0
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.