CID 3032958

Brn 0943803

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CCOC(=O)CSC1=NN=C(N1CC=C)CCC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C18H21N5O2S/c1-3-11-23-16(21-22-18(23)26-12-17(24)25-4-2)10-9-15-19-13-7-5-6-8-14(13)20-15/h3,5-8H,1,4,9-12H2,2H3,(H,19,20)
InChIKey
XDHNUBLHWIMUKK-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1416 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14888 188.2
[M+Na]+ 394.13082 198.5
[M-H]- 370.13432 189.4
[M+NH4]+ 389.17542 198.9
[M+K]+ 410.10476 191.9
[M+H-H2O]+ 354.13886 179.4
[M+HCOO]- 416.13980 201.2
[M+CH3COO]- 430.15545 197.4
[M+Na-2H]- 392.11627 185.8
[M]+ 371.14105 195.6
[M]- 371.14215 195.6
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.