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
1
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]+ 179.03859 132.8
[M+Na]+ 201.02053 144.6
[M-H]- 177.02403 138.6
[M+NH4]+ 196.06513 153.7
[M+K]+ 216.99447 142.3
[M+H-H2O]+ 161.02857 124.8
[M+HCOO]- 223.02951 156.5
[M+CH3COO]- 237.04516 147.9
[M+Na-2H]- 199.00598 137.5
[M]+ 178.03076 137.0
[M]- 178.03186 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.