CID 3834443

1-ethynyl-1h-1,2,3-benzotriazole

Structural Information

Molecular Formula
C8H5N3
SMILES
C#CN1C2=CC=CC=C2N=N1
InChI
InChI=1S/C8H5N3/c1-2-11-8-6-4-3-5-7(8)9-10-11/h1,3-6H
InChIKey
ORHPVUWXGYLHOB-UHFFFAOYSA-N
Compound name
1-ethynylbenzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

143.04834 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.05562 126.3
[M+Na]+ 166.03756 139.3
[M-H]- 142.04106 124.9
[M+NH4]+ 161.08216 144.0
[M+K]+ 182.01150 134.1
[M+H-H2O]+ 126.04560 111.9
[M+HCOO]- 188.04654 143.0
[M+CH3COO]- 202.06219 138.5
[M+Na-2H]- 164.02301 134.0
[M]+ 143.04779 122.0
[M]- 143.04889 122.0
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

patents stripe