CID 59779

103654-46-2

Structural Information

Molecular Formula
C18H15N5O3S
SMILES
CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)SC4=NNC(=N4)C
InChI
InChI=1S/C18H15N5O3S/c1-3-26-12-5-7-15-14(9-12)17(27-18-19-10(2)21-22-18)13-6-4-11(23(24)25)8-16(13)20-15/h4-9H,3H2,1-2H3,(H,19,21,22)
InChIKey
IDVDKEYOOFHYBP-UHFFFAOYSA-N
Compound name
2-ethoxy-9-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-nitroacridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.08957 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09685 185.1
[M+Na]+ 404.07879 195.0
[M-H]- 380.08229 188.7
[M+NH4]+ 399.12339 194.6
[M+K]+ 420.05273 183.7
[M+H-H2O]+ 364.08683 180.1
[M+HCOO]- 426.08777 199.1
[M+CH3COO]- 440.10342 210.6
[M+Na-2H]- 402.06424 191.7
[M]+ 381.08902 188.9
[M]- 381.09012 188.9
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.