CID 5272020

Chembl69222

Structural Information

Molecular Formula
C20H22N6O2
SMILES
CCN(CC)OC(=O)CN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C20H22N6O2/c1-3-24(4-2)28-20(27)14-25-17-11-7-5-9-15(17)21-19(25)13-26-18-12-8-6-10-16(18)22-23-26/h5-12H,3-4,13-14H2,1-2H3
InChIKey
SNPYHJIXUDBRGM-UHFFFAOYSA-N
Compound name
diethylamino 2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.18042 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18770 189.7
[M+Na]+ 401.16964 199.4
[M-H]- 377.17314 194.6
[M+NH4]+ 396.21424 200.7
[M+K]+ 417.14358 194.5
[M+H-H2O]+ 361.17768 178.3
[M+HCOO]- 423.17862 210.1
[M+CH3COO]- 437.19427 199.8
[M+Na-2H]- 399.15509 193.1
[M]+ 378.17987 198.2
[M]- 378.18097 198.2
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

No patent data available for this compound.