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]+ 332.142716 172.6
[M+Na]+ 354.124658 180.4
[M-H]- 330.128164 178.8
[M+NH4]+ 349.169263 180.6
[M+K]+ 370.098598 173.6
[M+H-H2O]+ 314.132700 164.3
[M+HCOO]- 376.133641 189.3
[M+CH3COO]- 390.149291 208.6
[M+Na-2H]- 352.110106 172.3
[M]+ 331.13489142 177.5
[M]- 331.13598858 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