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]+ 324.12773 175.8
[M+Na]+ 346.10967 185.6
[M-H]- 322.11317 181.3
[M+NH4]+ 341.15427 186.9
[M+K]+ 362.08361 177.8
[M+H-H2O]+ 306.11771 165.7
[M+HCOO]- 368.11865 191.6
[M+CH3COO]- 382.13430 186.1
[M+Na-2H]- 344.09512 176.3
[M]+ 323.11990 177.0
[M]- 323.12100 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.