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 195.2
[M+Na]+ 430.13082 205.2
[M-H]- 406.13432 199.8
[M+NH4]+ 425.17542 203.9
[M+K]+ 446.10476 197.9
[M+H-H2O]+ 390.13886 185.5
[M+HCOO]- 452.13980 208.4
[M+CH3COO]- 466.15545 204.0
[M+Na-2H]- 428.11627 193.7
[M]+ 407.14105 201.7
[M]- 407.14215 201.7
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.