CID 50988714

[3-(thiophen-2-yl)-1h-1,2,4-triazol-5-yl]methanamine hydrochloride

Structural Information

Molecular Formula
C7H8N4S
SMILES
C1=CSC(=C1)C2=NNC(=N2)CN
InChI
InChI=1S/C7H8N4S/c8-4-6-9-7(11-10-6)5-2-1-3-12-5/h1-3H,4,8H2,(H,9,10,11)
InChIKey
QAFNFKTZJDFIQV-UHFFFAOYSA-N
Compound name
(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

180.04697 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.054246 133.4
[M+Na]+ 203.036188 144.8
[M-H]- 179.039694 136.3
[M+NH4]+ 198.080793 152.9
[M+K]+ 219.010128 140.7
[M+H-H2O]+ 163.044230 126.2
[M+HCOO]- 225.045171 153.4
[M+CH3COO]- 239.060821 147.2
[M+Na-2H]- 201.021636 135.8
[M]+ 180.04642142 134.2
[M]- 180.04751858 134.2
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

patents stripe