CID 1273460

477318-64-2

Structural Information

Molecular Formula
C23H19N7OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)C=NN4)C5=CC=NC=C5
InChI
InChI=1S/C23H19N7OS/c1-15-2-6-19(7-3-15)30-22(16-8-10-24-11-9-16)28-29-23(30)32-14-21(31)26-18-5-4-17-13-25-27-20(17)12-18/h2-13H,14H2,1H3,(H,25,27)(H,26,31)
InChIKey
IWZSXMFDMXKGDS-UHFFFAOYSA-N
Compound name
N-(1H-indazol-6-yl)-2-[[4-(4-methylphenyl)-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

441.13718 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14446 200.3
[M+Na]+ 464.12640 210.9
[M-H]- 440.12990 207.4
[M+NH4]+ 459.17100 205.7
[M+K]+ 480.10034 201.5
[M+H-H2O]+ 424.13444 189.8
[M+HCOO]- 486.13538 213.6
[M+CH3COO]- 500.15103 208.5
[M+Na-2H]- 462.11185 200.6
[M]+ 441.13663 203.9
[M]- 441.13773 203.9
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.