CID 6447158

2-propanol, 1-((1-methyl-2-propynyl)amino)-3-(2-(2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl)phenoxy)-

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]+ 344.142716 185.4
[M+Na]+ 366.124658 193.1
[M-H]- 342.128164 185.8
[M+NH4]+ 361.169263 195.6
[M+K]+ 382.098598 186.9
[M+H-H2O]+ 326.132700 170.4
[M+HCOO]- 388.133641 194.2
[M+CH3COO]- 402.149291 215.1
[M+Na-2H]- 364.110106 181.6
[M]+ 343.13489142 182.2
[M]- 343.13598858 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