CID 3706468

N-(5-bromo-2-methoxybenzyl)-n-(4-isopropylphenyl)-n'-phenylthiourea

Structural Information

Molecular Formula
C24H25BrN2OS
SMILES
CC(C)C1=CC=C(C=C1)N(CC2=C(C=CC(=C2)Br)OC)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C24H25BrN2OS/c1-17(2)18-9-12-22(13-10-18)27(24(29)26-21-7-5-4-6-8-21)16-19-15-20(25)11-14-23(19)28-3/h4-15,17H,16H2,1-3H3,(H,26,29)
InChIKey
MJSOQAJPLMZPDS-UHFFFAOYSA-N
Compound name
1-[(5-bromo-2-methoxyphenyl)methyl]-3-phenyl-1-(4-propan-2-ylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

468.0871 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.09438 198.5
[M+Na]+ 491.07632 205.6
[M-H]- 467.07982 210.6
[M+NH4]+ 486.12092 210.9
[M+K]+ 507.05026 192.5
[M+H-H2O]+ 451.08436 194.7
[M+HCOO]- 513.08530 214.1
[M+CH3COO]- 527.10095 235.9
[M+Na-2H]- 489.06177 199.0
[M]+ 468.08655 219.2
[M]- 468.08765 219.2
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

patents stripe