CID 11949660

Smp-028

Structural Information

Molecular Formula
C23H26FN5O2S
SMILES
CNC(=O)NCCN1C(=CSC1=NC2=CC(=CC=C2)F)C3=CC=C(C=C3)N4CCOCC4
InChI
InChI=1S/C23H26FN5O2S/c1-25-22(30)26-9-10-29-21(16-32-23(29)27-19-4-2-3-18(24)15-19)17-5-7-20(8-6-17)28-11-13-31-14-12-28/h2-8,15-16H,9-14H2,1H3,(H2,25,26,30)
InChIKey
NBGPMRBRSOZDOV-UHFFFAOYSA-N
Compound name
1-[2-[2-(3-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]ethyl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

131
Patents

455.17914 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.18642 206.9
[M+Na]+ 478.16836 211.5
[M-H]- 454.17186 217.1
[M+NH4]+ 473.21296 213.2
[M+K]+ 494.14230 205.7
[M+H-H2O]+ 438.17640 194.7
[M+HCOO]- 500.17734 222.4
[M+CH3COO]- 514.19299 214.3
[M+Na-2H]- 476.15381 206.0
[M]+ 455.17859 205.5
[M]- 455.17969 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe