CID 105417

Einecs 266-650-4

Structural Information

Molecular Formula
C21H24N6OS2
SMILES
CCN(CC1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=NN=C(S3)SCC)NC(=O)C
InChI
InChI=1S/C21H24N6OS2/c1-4-27(14-16-9-7-6-8-10-16)17-11-12-18(19(13-17)22-15(3)28)23-24-20-25-26-21(30-20)29-5-2/h6-13H,4-5,14H2,1-3H3,(H,22,28)
InChIKey
XGPMVIYCGUOGIO-UHFFFAOYSA-N
Compound name
N-[5-[benzyl(ethyl)amino]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

440.1453 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.15258 202.6
[M+Na]+ 463.13452 208.6
[M-H]- 439.13802 213.2
[M+NH4]+ 458.17912 212.6
[M+K]+ 479.10846 202.6
[M+H-H2O]+ 423.14256 191.6
[M+HCOO]- 485.14350 220.4
[M+CH3COO]- 499.15915 242.2
[M+Na-2H]- 461.11997 203.4
[M]+ 440.14475 208.9
[M]- 440.14585 208.9
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.