CID 5931201

9-anthracenecarbaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C25H21N5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C4C=CC=CC4=CC5=CC=CC=C53
InChI
InChI=1S/C25H21N5OS/c1-2-31-20-13-11-17(12-14-20)24-27-28-25(32)30(24)29-26-16-23-21-9-5-3-7-18(21)15-19-8-4-6-10-22(19)23/h3-16,29H,2H2,1H3,(H,28,32)/b26-16+
InChIKey
WPSSPCAABJONCJ-WGOQTCKBSA-N
Compound name
4-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.14667 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.15395 203.1
[M+Na]+ 462.13589 213.6
[M-H]- 438.13939 211.5
[M+NH4]+ 457.18049 212.3
[M+K]+ 478.10983 203.7
[M+H-H2O]+ 422.14393 192.4
[M+HCOO]- 484.14487 220.4
[M+CH3COO]- 498.16052 212.1
[M+Na-2H]- 460.12134 207.9
[M]+ 439.14612 207.5
[M]- 439.14722 207.5
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.