CID 6859367

497823-94-6

Structural Information

Molecular Formula
C17H17N5S
SMILES
CC(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3
InChI
InChI=1S/C17H17N5S/c1-12(2)14-8-6-13(7-9-14)11-19-22-16(20-21-17(22)23)15-5-3-4-10-18-15/h3-12H,1-2H3,(H,21,23)/b19-11+
InChIKey
DPVPIXBMDNZJAR-YBFXNURJSA-N
Compound name
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12045 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.127726 175.8
[M+Na]+ 346.109668 185.6
[M-H]- 322.113174 181.3
[M+NH4]+ 341.154273 186.9
[M+K]+ 362.083608 177.8
[M+H-H2O]+ 306.117710 165.7
[M+HCOO]- 368.118651 191.6
[M+CH3COO]- 382.134301 186.1
[M+Na-2H]- 344.095116 176.3
[M]+ 323.11990142 177.0
[M]- 323.12099858 177.0
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.