CID 11573730

Chembl208613

Structural Information

Molecular Formula
C17H21N5OS
SMILES
CN(C)C1=CC=C(C=C1)/C=N/NC(=S)NC2=NC=C(O2)C3CCC3
InChI
InChI=1S/C17H21N5OS/c1-22(2)14-8-6-12(7-9-14)10-19-21-17(24)20-16-18-11-15(23-16)13-4-3-5-13/h6-11,13H,3-5H2,1-2H3,(H2,18,20,21,24)/b19-10+
InChIKey
QYMUGFPITKWDMB-VXLYETTFSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

343.14667 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15395 182.3
[M+Na]+ 366.13589 183.8
[M-H]- 342.13939 192.8
[M+NH4]+ 361.18049 188.2
[M+K]+ 382.10983 185.2
[M+H-H2O]+ 326.14393 165.2
[M+HCOO]- 388.14487 202.0
[M+CH3COO]- 402.16052 224.9
[M+Na-2H]- 364.12134 182.4
[M]+ 343.14612 191.7
[M]- 343.14722 191.7
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.