CID 3046107

N,n'-dimethyl-s-(3-(5-nitro-o-tolyl)-4(3h)-quinazolin-2-ylmethyl)thiouronium bromide

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=NC3=CC=CC=C3C2=O)CSC(=NC)NC
InChI
InChI=1S/C19H19N5O3S/c1-12-8-9-13(24(26)27)10-16(12)23-17(11-28-19(20-2)21-3)22-15-7-5-4-6-14(15)18(23)25/h4-10H,11H2,1-3H3,(H,20,21)
InChIKey
YNXYWHAXQTYEBY-UHFFFAOYSA-N
Compound name
[3-(2-methyl-5-nitrophenyl)-4-oxoquinazolin-2-yl]methyl N,N'-dimethylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.12085 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12813 188.1
[M+Na]+ 420.11007 202.2
[M+NH4]+ 415.15467 194.5
[M+K]+ 436.08401 195.6
[M-H]- 396.11357 194.1
[M+Na-2H]- 418.09552 195.4
[M]+ 397.12030 192.0
[M]- 397.12140 192.0
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.