CID 38123

38911-93-2

Structural Information

Molecular Formula
C21H27N5O2S
SMILES
CCOC(=O)CSC1=NN=C(N1C2CCCCC2)CCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C21H27N5O2S/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/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3,(H,22,23)
InChIKey
IKNYOWQZWWLSMZ-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.18854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.19582 197.6
[M+Na]+ 436.17776 204.4
[M-H]- 412.18126 200.7
[M+NH4]+ 431.22236 205.8
[M+K]+ 452.15170 198.0
[M+H-H2O]+ 396.18580 187.6
[M+HCOO]- 458.18674 206.6
[M+CH3COO]- 472.20239 204.8
[M+Na-2H]- 434.16321 193.3
[M]+ 413.18799 200.1
[M]- 413.18909 200.1
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.