CID 159326

Abafungin

Structural Information

Molecular Formula
C21H22N4OS
SMILES
CC1=CC(=C(C=C1)OC2=CC=CC=C2C3=CSC(=N3)NC4=NCCCN4)C
InChI
InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKey
TYBHXIFFPVFXQW-UHFFFAOYSA-N
Compound name
4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

4638
Patents

378.15143 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15871 188.4
[M+Na]+ 401.14065 195.7
[M-H]- 377.14415 196.2
[M+NH4]+ 396.18525 197.5
[M+K]+ 417.11459 187.7
[M+H-H2O]+ 361.14869 177.9
[M+HCOO]- 423.14963 202.2
[M+CH3COO]- 437.16528 197.1
[M+Na-2H]- 399.12610 187.9
[M]+ 378.15088 187.1
[M]- 378.15198 187.1
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