CID 6447159

72578-17-7

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
CC1=NN=C(S1)/C=C/C2=CC=CC=C2OCC(CNC3CC3)O
InChI
InChI=1S/C17H21N3O2S/c1-12-19-20-17(23-12)9-6-13-4-2-3-5-16(13)22-11-15(21)10-18-14-7-8-14/h2-6,9,14-15,18,21H,7-8,10-11H2,1H3/b9-6+
InChIKey
MLLNXSXBQSKHIH-RMKNXTFCSA-N
Compound name
1-(cyclopropylamino)-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

331.13544 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14272 172.6
[M+Na]+ 354.12466 180.4
[M-H]- 330.12816 178.8
[M+NH4]+ 349.16926 180.6
[M+K]+ 370.09860 173.6
[M+H-H2O]+ 314.13270 164.3
[M+HCOO]- 376.13364 189.3
[M+CH3COO]- 390.14929 208.6
[M+Na-2H]- 352.11011 172.3
[M]+ 331.13489 177.5
[M]- 331.13599 177.5
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