CID 59784

103674-91-5

Structural Information

Molecular Formula
C23H17N5O3S
SMILES
CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)SC4=NNC(=N4)C5=CC=CC=C5
InChI
InChI=1S/C23H17N5O3S/c1-2-31-16-9-11-19-18(13-16)21(17-10-8-15(28(29)30)12-20(17)24-19)32-23-25-22(26-27-23)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,25,26,27)
InChIKey
GBSSQXZHYDHRBY-UHFFFAOYSA-N
Compound name
2-ethoxy-6-nitro-9-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.10522 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.11250 200.7
[M+Na]+ 466.09444 209.0
[M-H]- 442.09794 206.9
[M+NH4]+ 461.13904 206.7
[M+K]+ 482.06838 196.5
[M+H-H2O]+ 426.10248 193.8
[M+HCOO]- 488.10342 214.0
[M+CH3COO]- 502.11907 221.4
[M+Na-2H]- 464.07989 207.2
[M]+ 443.10467 203.1
[M]- 443.10577 203.1
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.