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]+ 437.13905 201.2
[M+Na]+ 459.12099 211.2
[M-H]- 435.12449 209.1
[M+NH4]+ 454.16559 210.4
[M+K]+ 475.09493 205.0
[M+H-H2O]+ 419.12903 191.8
[M+HCOO]- 481.12997 219.4
[M+CH3COO]- 495.14562 210.8
[M+Na-2H]- 457.10644 201.5
[M]+ 436.13122 209.3
[M]- 436.13232 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.