CID 6481621

3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanal

Structural Information

Molecular Formula
C17H15N5O
SMILES
C1=CC=C2C(=C1)N=C(N2CCC=O)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H15N5O/c23-11-5-10-21-15-8-3-1-6-13(15)18-17(21)12-22-16-9-4-2-7-14(16)19-20-22/h1-4,6-9,11H,5,10,12H2
InChIKey
INYZUIHIFYDODD-UHFFFAOYSA-N
Compound name
3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

305.12766 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13494 171.1
[M+Na]+ 328.11688 183.7
[M-H]- 304.12038 174.6
[M+NH4]+ 323.16148 184.9
[M+K]+ 344.09082 176.8
[M+H-H2O]+ 288.12492 160.4
[M+HCOO]- 350.12586 191.8
[M+CH3COO]- 364.14151 182.7
[M+Na-2H]- 326.10233 176.4
[M]+ 305.12711 177.4
[M]- 305.12821 177.4
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