CID 1278141

2-{[3-(2-methylpropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-n-(3-nitrophenyl)acetamide

Structural Information

Molecular Formula
C20H20N4O4S
SMILES
CC(C)CN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H20N4O4S/c1-13(2)11-23-19(26)16-8-3-4-9-17(16)22-20(23)29-12-18(25)21-14-6-5-7-15(10-14)24(27)28/h3-10,13H,11-12H2,1-2H3,(H,21,25)
InChIKey
QPGILSXEKPZYHZ-UHFFFAOYSA-N
Compound name
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1205 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.127776 193.0
[M+Na]+ 435.109718 198.0
[M-H]- 411.113224 197.7
[M+NH4]+ 430.154323 200.6
[M+K]+ 451.083658 188.3
[M+H-H2O]+ 395.117760 187.3
[M+HCOO]- 457.118701 207.7
[M+CH3COO]- 471.134351 220.8
[M+Na-2H]- 433.095166 197.2
[M]+ 412.11995142 194.8
[M]- 412.12104858 194.8
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.