CID 82593870

681824-31-7

Structural Information

Molecular Formula
C6H7N3O
SMILES
C1CC2=NNN=C2C(=O)C1
InChI
InChI=1S/C6H7N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3H2,(H,7,8,9)
InChIKey
SRYRWZMDYCQIEL-UHFFFAOYSA-N
Compound name
2,5,6,7-tetrahydrobenzotriazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

137.05891 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.066186 126.3
[M+Na]+ 160.048128 135.2
[M-H]- 136.051634 125.4
[M+NH4]+ 155.092733 146.1
[M+K]+ 176.022068 132.6
[M+H-H2O]+ 120.056170 119.0
[M+HCOO]- 182.057111 144.6
[M+CH3COO]- 196.072761 139.1
[M+Na-2H]- 158.033576 133.3
[M]+ 137.05836142 122.7
[M]- 137.05945858 122.7
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