CID 6878380

478254-04-5

Structural Information

Molecular Formula
C19H19ClN4S
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C19H19ClN4S/c1-19(2,3)14-10-8-13(9-11-14)12-21-24-17(22-23-18(24)25)15-6-4-5-7-16(15)20/h4-12H,1-3H3,(H,23,25)/b21-12+
InChIKey
FVPDDBPXFMPHFS-CIAFOILYSA-N
Compound name
4-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1019 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10918 190.3
[M+Na]+ 393.09112 201.2
[M-H]- 369.09462 197.1
[M+NH4]+ 388.13572 202.1
[M+K]+ 409.06506 192.0
[M+H-H2O]+ 353.09916 181.2
[M+HCOO]- 415.10010 201.3
[M+CH3COO]- 429.11575 200.3
[M+Na-2H]- 391.07657 190.2
[M]+ 370.10135 193.9
[M]- 370.10245 193.9
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.