CID 109044

61049-90-9

Structural Information

Molecular Formula
C20H23N5OS
SMILES
CCCCN(CCO)C1=CC=C(C=C1)N=NC2=NC(=NS2)C3=CC=CC=C3
InChI
InChI=1S/C20H23N5OS/c1-2-3-13-25(14-15-26)18-11-9-17(10-12-18)22-23-20-21-19(24-27-20)16-7-5-4-6-8-16/h4-12,26H,2-3,13-15H2,1H3
InChIKey
FOVVNVHNNGUMFG-UHFFFAOYSA-N
Compound name
2-[N-butyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.16232 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16960 189.1
[M+Na]+ 404.15154 194.9
[M-H]- 380.15504 198.8
[M+NH4]+ 399.19614 200.6
[M+K]+ 420.12548 189.9
[M+H-H2O]+ 364.15958 177.8
[M+HCOO]- 426.16052 211.4
[M+CH3COO]- 440.17617 227.8
[M+Na-2H]- 402.13699 191.7
[M]+ 381.16177 194.1
[M]- 381.16287 194.1
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.