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 190.3
[M+Na]+ 420.11007 196.9
[M-H]- 396.11357 196.8
[M+NH4]+ 415.15467 199.5
[M+K]+ 436.08401 187.0
[M+H-H2O]+ 380.11811 184.3
[M+HCOO]- 442.11905 208.6
[M+CH3COO]- 456.13470 222.3
[M+Na-2H]- 418.09552 196.0
[M]+ 397.12030 192.3
[M]- 397.12140 192.3
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.