CID 9588981

186453-66-7

Structural Information

Molecular Formula
C20H25BrN4OS
SMILES
CCN(CC)C1=CC=C(C=C1)/C=N/NC(=S)NCC2=CC(=C(C=C2)OC)Br
InChI
InChI=1S/C20H25BrN4OS/c1-4-25(5-2)17-9-6-15(7-10-17)14-23-24-20(27)22-13-16-8-11-19(26-3)18(21)12-16/h6-12,14H,4-5,13H2,1-3H3,(H2,22,24,27)/b23-14+
InChIKey
RKQGPWGFZLGTAL-OEAKJJBVSA-N
Compound name
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(E)-[4-(diethylamino)phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.09326 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10054 190.4
[M+Na]+ 471.08248 197.3
[M-H]- 447.08598 200.7
[M+NH4]+ 466.12708 203.9
[M+K]+ 487.05642 183.7
[M+H-H2O]+ 431.09052 185.2
[M+HCOO]- 493.09146 210.0
[M+CH3COO]- 507.10711 238.5
[M+Na-2H]- 469.06793 192.8
[M]+ 448.09271 212.0
[M]- 448.09381 212.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.