CID 168265186

1-(6-butoxypyridazin-3-yl)-3-(2,6-dimethylphenyl)thiourea

Structural Information

Molecular Formula
C17H22N4OS
SMILES
CCCCOC1=NN=C(C=C1)NC(=S)NC2=C(C=CC=C2C)C
InChI
InChI=1S/C17H22N4OS/c1-4-5-11-22-15-10-9-14(20-21-15)18-17(23)19-16-12(2)7-6-8-13(16)3/h6-10H,4-5,11H2,1-3H3,(H2,18,19,20,23)
InChIKey
MPGVCCTULILRBG-UHFFFAOYSA-N
Compound name
1-(6-butoxypyridazin-3-yl)-3-(2,6-dimethylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.15143 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15871 178.3
[M+Na]+ 353.14065 185.0
[M-H]- 329.14415 182.3
[M+NH4]+ 348.18525 189.9
[M+K]+ 369.11459 179.1
[M+H-H2O]+ 313.14869 168.7
[M+HCOO]- 375.14963 195.3
[M+CH3COO]- 389.16528 214.0
[M+Na-2H]- 351.12610 180.0
[M]+ 330.15088 181.3
[M]- 330.15198 181.3
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.