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 188.7
[M+Na]+ 394.13082 200.4
[M+NH4]+ 389.17542 193.4
[M+K]+ 410.10476 195.6
[M-H]- 370.13432 188.4
[M+Na-2H]- 392.11627 192.1
[M]+ 371.14105 190.4
[M]- 371.14215 190.4
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.