CID 6880500

613249-51-7

Structural Information

Molecular Formula
C17H15N5O3S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H15N5O3S/c1-2-25-14-8-5-7-12(10-14)16-19-20-17(26)21(16)18-11-13-6-3-4-9-15(13)22(23)24/h3-11H,2H2,1H3,(H,20,26)/b18-11+
InChIKey
MCCBCQKQPJJHNV-WOJGMQOQSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.08957 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09685 183.5
[M+Na]+ 392.07879 191.1
[M-H]- 368.08229 190.5
[M+NH4]+ 387.12339 192.7
[M+K]+ 408.05273 180.1
[M+H-H2O]+ 352.08683 177.6
[M+HCOO]- 414.08777 202.4
[M+CH3COO]- 428.10342 209.2
[M+Na-2H]- 390.06424 187.3
[M]+ 369.08902 184.0
[M]- 369.09012 184.0
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.