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]+ 413.12778 193.0
[M+Na]+ 435.10972 198.0
[M-H]- 411.11322 197.7
[M+NH4]+ 430.15432 200.6
[M+K]+ 451.08366 188.3
[M+H-H2O]+ 395.11776 187.3
[M+HCOO]- 457.11870 207.7
[M+CH3COO]- 471.13435 220.8
[M+Na-2H]- 433.09517 197.2
[M]+ 412.11995 194.8
[M]- 412.12105 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.