CID 6447158

2-methyl-5-(2-(2-hydroxy-3-(1-butin-3-ylamino)propoxy)styryl)-1,3,4-thiadiazol [german]

Structural Information

Molecular Formula
C18H21N3O2S
SMILES
CC1=NN=C(S1)/C=C/C2=CC=CC=C2OCC(CNC(C)C#C)O
InChI
InChI=1S/C18H21N3O2S/c1-4-13(2)19-11-16(22)12-23-17-8-6-5-7-15(17)9-10-18-21-20-14(3)24-18/h1,5-10,13,16,19,22H,11-12H2,2-3H3/b10-9+
InChIKey
YGYKODHEVPWUKM-MDZDMXLPSA-N
Compound name
1-(but-3-yn-2-ylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.13544 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14272 176.3
[M+Na]+ 366.12466 185.8
[M+NH4]+ 361.16926 178.6
[M+K]+ 382.09860 177.0
[M-H]- 342.12816 169.7
[M+Na-2H]- 364.11011 177.7
[M]+ 343.13489 175.1
[M]- 343.13599 175.1
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.