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 208.6
[M+Na]+ 459.21890 214.6
[M-H]- 435.22240 213.8
[M+NH4]+ 454.26350 217.4
[M+K]+ 475.19284 206.8
[M+H-H2O]+ 419.22694 197.4
[M+HCOO]- 481.22788 224.2
[M+CH3COO]- 495.24353 237.5
[M+Na-2H]- 457.20435 209.5
[M]+ 436.22913 214.4
[M]- 436.23023 214.4
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.