CID 64093

85178-74-1

Structural Information

Molecular Formula
C18H11BrN4O4S
SMILES
C1=CC(=CC=C1COC2=NC3=C(C=C(C=C3)Br)C(=O)N2C4=NC=CS4)[N+](=O)[O-]
InChI
InChI=1S/C18H11BrN4O4S/c19-12-3-6-15-14(9-12)16(24)22(18-20-7-8-28-18)17(21-15)27-10-11-1-4-13(5-2-11)23(25)26/h1-9H,10H2
InChIKey
FXXDFTSPSPZGMF-UHFFFAOYSA-N
Compound name
6-bromo-2-[(4-nitrophenyl)methoxy]-3-(1,3-thiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.96844 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.97572 185.9
[M+Na]+ 480.95766 198.4
[M-H]- 456.96116 196.8
[M+NH4]+ 476.00226 197.1
[M+K]+ 496.93160 181.9
[M+H-H2O]+ 440.96570 187.3
[M+HCOO]- 502.96664 202.6
[M+CH3COO]- 516.98229 217.6
[M+Na-2H]- 478.94311 193.5
[M]+ 457.96789 209.1
[M]- 457.96899 209.1
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.