CID 566931

3-heptyl-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C9H18N4
SMILES
CCCCCCCC1=NC(=NN1)N
InChI
InChI=1S/C9H18N4/c1-2-3-4-5-6-7-8-11-9(10)13-12-8/h2-7H2,1H3,(H3,10,11,12,13)
InChIKey
YLMXGBDXGVPHRZ-UHFFFAOYSA-N
Compound name
5-heptyl-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

122
Patents

182.15315 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.160426 143.3
[M+Na]+ 205.142368 150.4
[M-H]- 181.145874 140.8
[M+NH4]+ 200.186973 160.1
[M+K]+ 221.116308 147.1
[M+H-H2O]+ 165.150410 135.0
[M+HCOO]- 227.151351 163.6
[M+CH3COO]- 241.167001 182.3
[M+Na-2H]- 203.127816 147.2
[M]+ 182.15260142 142.2
[M]- 182.15369858 142.2
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