CID 9553276

478253-90-6

Structural Information

Molecular Formula
C23H15ClN4S
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2/C=N/N4C(=NNC4=S)C5=CC=CC=C5Cl
InChI
InChI=1S/C23H15ClN4S/c24-21-12-6-5-11-19(21)22-26-27-23(29)28(22)25-14-20-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)20/h1-14H,(H,27,29)/b25-14+
InChIKey
NTRPXWXSVZUJRT-AFUMVMLFSA-N
Compound name
4-[(E)-anthracen-9-ylmethylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0706 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.07788 197.5
[M+Na]+ 437.05982 210.9
[M-H]- 413.06332 206.1
[M+NH4]+ 432.10442 209.2
[M+K]+ 453.03376 199.6
[M+H-H2O]+ 397.06786 187.6
[M+HCOO]- 459.06880 209.7
[M+CH3COO]- 473.08445 207.6
[M+Na-2H]- 435.04527 201.1
[M]+ 414.07005 202.8
[M]- 414.07115 202.8
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.