CID 163584

3-pyridinemethanamine, n-(4,5-dihydro-2-thiazolyl)-n-(4-phenoxyphenyl)-

Structural Information

Molecular Formula
C21H19N3OS
SMILES
C1CSC(=N1)N(CC2=CN=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C21H19N3OS/c1-2-6-19(7-3-1)25-20-10-8-18(9-11-20)24(21-23-13-14-26-21)16-17-5-4-12-22-15-17/h1-12,15H,13-14,16H2
InChIKey
QEPFXUCVJNJJAX-UHFFFAOYSA-N
Compound name
N-(4-phenoxyphenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

361.12488 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13216 183.3
[M+Na]+ 384.11410 189.5
[M-H]- 360.11760 194.4
[M+NH4]+ 379.15870 194.8
[M+K]+ 400.08804 183.8
[M+H-H2O]+ 344.12214 172.3
[M+HCOO]- 406.12308 201.7
[M+CH3COO]- 420.13873 193.4
[M+Na-2H]- 382.09955 185.4
[M]+ 361.12433 184.4
[M]- 361.12543 184.4
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