CID 5271994

Chembl1179315

Structural Information

Molecular Formula
C19H23N6
SMILES
C[N+](C)(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C19H23N6/c1-25(2,3)13-12-23-17-10-6-4-8-15(17)20-19(23)14-24-18-11-7-5-9-16(18)21-22-24/h4-11H,12-14H2,1-3H3/q+1
InChIKey
JGNWXJXJPPVLPC-UHFFFAOYSA-N
Compound name
2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

335.19843 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20571 182.2
[M+Na]+ 358.18765 193.1
[M-H]- 334.19115 187.3
[M+NH4]+ 353.23225 195.3
[M+K]+ 374.16159 181.6
[M+H-H2O]+ 318.19569 173.9
[M+HCOO]- 380.19663 202.2
[M+CH3COO]- 394.21228 210.1
[M+Na-2H]- 356.17310 191.5
[M]+ 335.19788 187.3
[M]- 335.19898 187.3
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