CID 1125412

303102-96-7

Structural Information

Molecular Formula
C21H20N6O3S
SMILES
CCN1C(=NN=C1SCC(=O)N=NC2=C(NC3=CC=CC=C32)O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C21H20N6O3S/c1-3-27-19(13-8-10-14(30-2)11-9-13)25-26-21(27)31-12-17(28)23-24-18-15-6-4-5-7-16(15)22-20(18)29/h4-11,22,29H,3,12H2,1-2H3
InChIKey
BXMJGQPABKAXOH-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.13177 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.139046 201.2
[M+Na]+ 459.120988 211.2
[M-H]- 435.124494 209.1
[M+NH4]+ 454.165593 210.4
[M+K]+ 475.094928 205.0
[M+H-H2O]+ 419.129030 191.8
[M+HCOO]- 481.129971 219.4
[M+CH3COO]- 495.145621 210.8
[M+Na-2H]- 457.106436 201.5
[M]+ 436.13122142 209.3
[M]- 436.13231858 209.3
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.