CID 9578532

S-triazole, 3-(heptylideneamino)-

Structural Information

Molecular Formula
C9H16N4
SMILES
CCCCCC/C=N/C1=NC=NN1
InChI
InChI=1S/C9H16N4/c1-2-3-4-5-6-7-10-9-11-8-12-13-9/h7-8H,2-6H2,1H3,(H,11,12,13)/b10-7+
InChIKey
FIOVOKBNWGTPRX-JXMROGBWSA-N
Compound name
(E)-N-(1H-1,2,4-triazol-5-yl)heptan-1-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.1375 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.144776 141.6
[M+Na]+ 203.126718 148.4
[M-H]- 179.130224 140.5
[M+NH4]+ 198.171323 159.0
[M+K]+ 219.100658 145.9
[M+H-H2O]+ 163.134760 132.7
[M+HCOO]- 225.135701 164.1
[M+CH3COO]- 239.151351 183.0
[M+Na-2H]- 201.112166 147.7
[M]+ 180.13695142 142.2
[M]- 180.13804858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.