CID 3046098

N,n'-dibutyl-s-(3-(o-tolyl)-4(3h)-oxoquinazolin-2-ylmethyl)thiouronium bromide

Structural Information

Molecular Formula
C25H32N4OS
SMILES
CCCCNC(=NCCCC)SCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C
InChI
InChI=1S/C25H32N4OS/c1-4-6-16-26-25(27-17-7-5-2)31-18-23-28-21-14-10-9-13-20(21)24(30)29(23)22-15-11-8-12-19(22)3/h8-15H,4-7,16-18H2,1-3H3,(H,26,27)
InChIKey
OBPXNQFDYQSORG-UHFFFAOYSA-N
Compound name
[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl N,N'-dibutylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.22968 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.23696 208.5
[M+Na]+ 459.21890 221.9
[M+NH4]+ 454.26350 215.2
[M+K]+ 475.19284 209.9
[M-H]- 435.22240 213.8
[M+Na-2H]- 457.20435 215.5
[M]+ 436.22913 212.4
[M]- 436.23023 212.4
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.