CID 55665

Brn 5678966

Structural Information

Molecular Formula
C28H20N6O3S
SMILES
CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)SC4=NN=C(N4C5=CC=CC=C5)C6=CC=NC=C6
InChI
InChI=1S/C28H20N6O3S/c1-2-37-21-9-11-24-23(17-21)26(22-10-8-20(34(35)36)16-25(22)30-24)38-28-32-31-27(18-12-14-29-15-13-18)33(28)19-6-4-3-5-7-19/h3-17H,2H2,1H3
InChIKey
IHKURLXEBIGAQG-UHFFFAOYSA-N
Compound name
2-ethoxy-6-nitro-9-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1318 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.13908 221.8
[M+Na]+ 543.12102 229.6
[M-H]- 519.12452 230.6
[M+NH4]+ 538.16562 223.2
[M+K]+ 559.09496 216.3
[M+H-H2O]+ 503.12906 212.1
[M+HCOO]- 565.13000 234.0
[M+CH3COO]- 579.14565 237.9
[M+Na-2H]- 541.10647 227.5
[M]+ 520.13125 224.8
[M]- 520.13235 224.8
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.