CID 3749709

618880-13-0

Structural Information

Molecular Formula
C26H24N6OS
SMILES
CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NN=C(N3CC=C)C4=CC=CC=N4)C5=CC=CC=C51
InChI
InChI=1S/C26H24N6OS/c1-3-15-32-25(21-10-7-8-14-27-21)29-30-26(32)34-17-24(33)28-18-12-13-23-20(16-18)19-9-5-6-11-22(19)31(23)4-2/h3,5-14,16H,1,4,15,17H2,2H3,(H,28,33)
InChIKey
ULSHUNUTXBXQDN-UHFFFAOYSA-N
Compound name
N-(9-ethylcarbazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.17322 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.18050 213.9
[M+Na]+ 491.16244 225.4
[M-H]- 467.16594 221.1
[M+NH4]+ 486.20704 221.8
[M+K]+ 507.13638 215.9
[M+H-H2O]+ 451.17048 203.6
[M+HCOO]- 513.17142 228.7
[M+CH3COO]- 527.18707 222.4
[M+Na-2H]- 489.14789 213.5
[M]+ 468.17267 222.0
[M]- 468.17377 222.0
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.