CID 758295

352661-33-7

Structural Information

Molecular Formula
C12H10N4OS
SMILES
C1=COC(=C1)CN2C(=NNC2=S)C3=CC=NC=C3
InChI
InChI=1S/C12H10N4OS/c18-12-15-14-11(9-3-5-13-6-4-9)16(12)8-10-2-1-7-17-10/h1-7H,8H2,(H,15,18)
InChIKey
PRWBCAUIHYTNSI-UHFFFAOYSA-N
Compound name
4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

25
Patents

258.05753 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06481 153.7
[M+Na]+ 281.04675 166.6
[M-H]- 257.05025 159.8
[M+NH4]+ 276.09135 167.9
[M+K]+ 297.02069 161.7
[M+H-H2O]+ 241.05479 145.8
[M+HCOO]- 303.05573 171.5
[M+CH3COO]- 317.07138 166.8
[M+Na-2H]- 279.03220 155.3
[M]+ 258.05698 157.4
[M]- 258.05808 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe