CID 3025181

Brn 5650854

Structural Information

Molecular Formula
C22H14N4O3S
SMILES
COC1=CC=CC2=C1N=C3C=C(C=CC3=C2SC4=NC=NC5=CC=CC=C54)[N+](=O)[O-]
InChI
InChI=1S/C22H14N4O3S/c1-29-19-8-4-6-16-20(19)25-18-11-13(26(27)28)9-10-14(18)21(16)30-22-15-5-2-3-7-17(15)23-12-24-22/h2-12H,1H3
InChIKey
TZWXIAIJTLZXSC-UHFFFAOYSA-N
Compound name
5-methoxy-3-nitro-9-quinazolin-4-ylsulfanylacridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.07867 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08595 192.7
[M+Na]+ 437.06789 201.6
[M-H]- 413.07139 198.3
[M+NH4]+ 432.11249 200.9
[M+K]+ 453.04183 190.1
[M+H-H2O]+ 397.07593 185.1
[M+HCOO]- 459.07687 206.3
[M+CH3COO]- 473.09252 220.4
[M+Na-2H]- 435.05334 203.3
[M]+ 414.07812 196.3
[M]- 414.07922 196.3
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.