CID 1989002

585551-57-1

Structural Information

Molecular Formula
C25H24N6OS
SMILES
CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NN=C(N3CC)C4=CC=NC=C4)C5=CC=CC=C51
InChI
InChI=1S/C25H24N6OS/c1-3-30-21-8-6-5-7-19(21)20-15-18(9-10-22(20)30)27-23(32)16-33-25-29-28-24(31(25)4-2)17-11-13-26-14-12-17/h5-15H,3-4,16H2,1-2H3,(H,27,32)
InChIKey
JKKRCMXSNDCWIA-UHFFFAOYSA-N
Compound name
N-(9-ethylcarbazol-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.17322 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.18050 209.9
[M+Na]+ 479.16244 221.6
[M-H]- 455.16594 217.3
[M+NH4]+ 474.20704 218.3
[M+K]+ 495.13638 212.9
[M+H-H2O]+ 439.17048 199.8
[M+HCOO]- 501.17142 224.9
[M+CH3COO]- 515.18707 218.8
[M+Na-2H]- 477.14789 210.0
[M]+ 456.17267 218.4
[M]- 456.17377 218.4
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.