CID 1503946

3-(1h-tetrazol-5-ylamino)cyclohex-2-en-1-one

Structural Information

Molecular Formula
C7H9N5O
SMILES
C1CC(=CC(=O)C1)NC2=NNN=N2
InChI
InChI=1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)
InChIKey
REZXFQGPXQJVJG-UHFFFAOYSA-N
Compound name
3-(2H-tetrazol-5-ylamino)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

179.0807 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.087976 136.9
[M+Na]+ 202.069918 144.3
[M-H]- 178.073424 136.9
[M+NH4]+ 197.114523 151.8
[M+K]+ 218.043858 141.0
[M+H-H2O]+ 162.077960 127.3
[M+HCOO]- 224.078901 156.1
[M+CH3COO]- 238.094551 148.2
[M+Na-2H]- 200.055366 143.2
[M]+ 179.08015142 132.0
[M]- 179.08124858 132.0
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

patents stripe