CID 63838

Brn 1046977

Structural Information

Molecular Formula
C18H12N4O4S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)COC3=CC=C(C=C3)[N+](=O)[O-])C4=NC=CS4
InChI
InChI=1S/C18H12N4O4S/c23-17-14-3-1-2-4-15(14)20-16(21(17)18-19-9-10-27-18)11-26-13-7-5-12(6-8-13)22(24)25/h1-10H,11H2
InChIKey
JSGNPRIZHUZXFP-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.05792 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06520 180.5
[M+Na]+ 403.04714 197.9
[M+NH4]+ 398.09174 187.7
[M+K]+ 419.02108 192.5
[M-H]- 379.05064 186.9
[M+Na-2H]- 401.03259 190.6
[M]+ 380.05737 185.3
[M]- 380.05847 185.3
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.