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 185.4
[M+Na]+ 366.12466 193.1
[M-H]- 342.12816 185.8
[M+NH4]+ 361.16926 195.6
[M+K]+ 382.09860 186.9
[M+H-H2O]+ 326.13270 170.4
[M+HCOO]- 388.13364 194.2
[M+CH3COO]- 402.14929 215.1
[M+Na-2H]- 364.11011 181.6
[M]+ 343.13489 182.2
[M]- 343.13599 182.2
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

patents stripe