CID 81247

6789-99-7

Structural Information

Molecular Formula
C6H9N3
SMILES
C1CCC2=NNN=C2C1
InChI
InChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H2,(H,7,8,9)
InChIKey
CKRLKUOWTAEKKX-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1542
Patents

123.07965 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.08693 124.0
[M+Na]+ 146.06887 131.7
[M-H]- 122.07237 122.6
[M+NH4]+ 141.11347 144.2
[M+K]+ 162.04281 129.3
[M+H-H2O]+ 106.07691 116.5
[M+HCOO]- 168.07785 141.9
[M+CH3COO]- 182.09350 136.5
[M+Na-2H]- 144.05432 131.7
[M]+ 123.07910 119.2
[M]- 123.08020 119.2
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