CID 6481607

2-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-n,n-diethyl-ethanamine

Structural Information

Molecular Formula
C21H23F3N6
SMILES
CCN(CC)CCN1C2=C(C=C(C=C2)C(F)(F)F)N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C21H23F3N6/c1-3-28(4-2)11-12-29-18-10-9-15(21(22,23)24)13-17(18)25-20(29)14-30-19-8-6-5-7-16(19)26-27-30/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKey
KMUWXQJLXFJMBF-UHFFFAOYSA-N
Compound name
2-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19363 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20091 200.4
[M+Na]+ 439.18285 211.6
[M-H]- 415.18635 201.6
[M+NH4]+ 434.22745 210.4
[M+K]+ 455.15679 204.2
[M+H-H2O]+ 399.19089 186.8
[M+HCOO]- 461.19183 216.1
[M+CH3COO]- 475.20748 209.0
[M+Na-2H]- 437.16830 202.4
[M]+ 416.19308 204.9
[M]- 416.19418 204.9
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

No patent data available for this compound.