CID 6858577

31539-42-1

Structural Information

Molecular Formula
C7H6N4S
SMILES
C1=CSC(=C1)/C=N/N2C=NN=C2
InChI
InChI=1S/C7H6N4S/c1-2-7(12-3-1)4-10-11-5-8-9-6-11/h1-6H/b10-4+
InChIKey
PJAGEXMIPIJTKK-ONNFQVAWSA-N
Compound name
(E)-1-thiophen-2-yl-N-(1,2,4-triazol-4-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

0
Patents

178.03131 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.038586 132.8
[M+Na]+ 201.020528 144.6
[M-H]- 177.024034 138.6
[M+NH4]+ 196.065133 153.7
[M+K]+ 216.994468 142.3
[M+H-H2O]+ 161.028570 124.8
[M+HCOO]- 223.029511 156.5
[M+CH3COO]- 237.045161 147.9
[M+Na-2H]- 199.005976 137.5
[M]+ 178.03076142 137.0
[M]- 178.03185858 137.0
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

No patent data available for this compound.