CID 27939

1-ethylbenzotriazole

Structural Information

Molecular Formula
C8H9N3
SMILES
CCN1C2=CC=CC=C2N=N1
InChI
InChI=1S/C8H9N3/c1-2-11-8-6-4-3-5-7(8)9-10-11/h3-6H,2H2,1H3
InChIKey
VGCWCUQMEWJQSU-UHFFFAOYSA-N
Compound name
1-ethylbenzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1449
Patents

147.07965 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.086926 127.7
[M+Na]+ 170.068868 139.1
[M-H]- 146.072374 128.9
[M+NH4]+ 165.113473 148.3
[M+K]+ 186.042808 136.2
[M+H-H2O]+ 130.076910 120.0
[M+HCOO]- 192.077851 150.8
[M+CH3COO]- 206.093501 142.2
[M+Na-2H]- 168.054316 137.2
[M]+ 147.07910142 130.2
[M]- 147.08019858 130.2
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