CID 6878571

613249-52-8

Structural Information

Molecular Formula
C25H20N4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C4C=CC=CC4=CC5=CC=CC=C53
InChI
InChI=1S/C25H20N4OS/c1-2-30-20-11-7-10-19(15-20)24-27-28-25(31)29(24)26-16-23-21-12-5-3-8-17(21)14-18-9-4-6-13-22(18)23/h3-16H,2H2,1H3,(H,28,31)/b26-16+
InChIKey
ZIFICMXZWLIYKH-WGOQTCKBSA-N
Compound name
4-[(E)-anthracen-9-ylmethylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.13577 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14305 202.4
[M+Na]+ 447.12499 213.8
[M-H]- 423.12849 210.9
[M+NH4]+ 442.16959 212.5
[M+K]+ 463.09893 203.8
[M+H-H2O]+ 407.13303 191.7
[M+HCOO]- 469.13397 218.7
[M+CH3COO]- 483.14962 211.8
[M+Na-2H]- 445.11044 205.7
[M]+ 424.13522 207.2
[M]- 424.13632 207.2
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.