CID 5746431

75954-26-6

Structural Information

Molecular Formula
C21H28F3N3OS
SMILES
CCCC1=CN=C(S1)/C(=N\OC(C)CN(CC)CC)/C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C21H28F3N3OS/c1-5-9-18-13-25-20(29-18)19(26-28-15(4)14-27(6-2)7-3)16-10-8-11-17(12-16)21(22,23)24/h8,10-13,15H,5-7,9,14H2,1-4H3/b26-19-
InChIKey
IYBSITZSXNRYRP-XHPQRKPJSA-N
Compound name
N,N-diethyl-2-[(Z)-[(5-propyl-1,3-thiazol-2-yl)-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.19052 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.19780 202.5
[M+Na]+ 450.17974 207.1
[M-H]- 426.18324 206.0
[M+NH4]+ 445.22434 214.2
[M+K]+ 466.15368 203.1
[M+H-H2O]+ 410.18778 190.5
[M+HCOO]- 472.18872 216.5
[M+CH3COO]- 486.20437 236.6
[M+Na-2H]- 448.16519 198.3
[M]+ 427.18997 205.8
[M]- 427.19107 205.8
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.