CID 11583337

Chembl209025

Structural Information

Molecular Formula
C21H19BrN4OS
SMILES
C1CC(C1)C2=CN=C(O2)NC(=S)N/N=C(\C3=CC=CC=C3)/C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H19BrN4OS/c22-17-11-9-16(10-12-17)19(15-5-2-1-3-6-15)25-26-21(28)24-20-23-13-18(27-20)14-7-4-8-14/h1-3,5-6,9-14H,4,7-8H2,(H2,23,24,26,28)/b25-19+
InChIKey
ODQVFYUKQDSAEA-NCELDCMTSA-N
Compound name
1-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-3-(5-cyclobutyl-1,3-oxazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

454.0463 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.05358 184.6
[M+Na]+ 477.03552 189.6
[M-H]- 453.03902 198.3
[M+NH4]+ 472.08012 190.0
[M+K]+ 493.00946 181.3
[M+H-H2O]+ 437.04356 174.5
[M+HCOO]- 499.04450 200.4
[M+CH3COO]- 513.06015 194.8
[M+Na-2H]- 475.02097 186.7
[M]+ 454.04575 209.5
[M]- 454.04685 209.5
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

No patent data available for this compound.