CID 59778

Acridine, 2-ethoxy-6-nitro-9-(1h-1,2,4-triazol-3-ylthio)-

Structural Information

Molecular Formula
C17H13N5O3S
SMILES
CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)SC4=NC=NN4
InChI
InChI=1S/C17H13N5O3S/c1-2-25-11-4-6-14-13(8-11)16(26-17-18-9-19-21-17)12-5-3-10(22(23)24)7-15(12)20-14/h3-9H,2H2,1H3,(H,18,19,21)
InChIKey
KGZZRZUUPJLWQY-UHFFFAOYSA-N
Compound name
2-ethoxy-6-nitro-9-(1H-1,2,4-triazol-5-ylsulfanyl)acridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0739 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08118 179.3
[M+Na]+ 390.06312 188.9
[M-H]- 366.06662 182.8
[M+NH4]+ 385.10772 189.1
[M+K]+ 406.03706 177.8
[M+H-H2O]+ 350.07116 174.3
[M+HCOO]- 412.07210 193.8
[M+CH3COO]- 426.08775 206.5
[M+Na-2H]- 388.04857 187.1
[M]+ 367.07335 182.4
[M]- 367.07445 182.4
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.