CID 2224874

717894-75-2

Structural Information

Molecular Formula
C23H24N4O2S
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)OC)CCN2C3=CC=CC=C3C4=CC=CC=C42
InChI
InChI=1S/C23H24N4O2S/c1-16(2)14-27-21(24-25-23(27)30-15-22(28)29-3)12-13-26-19-10-6-4-8-17(19)18-9-5-7-11-20(18)26/h4-11H,1,12-15H2,2-3H3
InChIKey
PRQWGNCZTWYKCO-UHFFFAOYSA-N
Compound name
methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

420.162 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16928 203.8
[M+Na]+ 443.15122 214.9
[M-H]- 419.15472 208.9
[M+NH4]+ 438.19582 215.5
[M+K]+ 459.12516 208.0
[M+H-H2O]+ 403.15926 195.2
[M+HCOO]- 465.16020 217.9
[M+CH3COO]- 479.17585 213.3
[M+Na-2H]- 441.13667 201.5
[M]+ 420.16145 214.3
[M]- 420.16255 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.