CID 5272024

1-[(1-benzylbenzimidazol-2-yl)methyl]benzotriazole

Structural Information

Molecular Formula
C21H17N5
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C21H17N5/c1-2-8-16(9-3-1)14-25-19-12-6-4-10-17(19)22-21(25)15-26-20-13-7-5-11-18(20)23-24-26/h1-13H,14-15H2
InChIKey
KKKNJYGFPMUDLF-UHFFFAOYSA-N
Compound name
1-[(1-benzylbenzimidazol-2-yl)methyl]benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

339.1484 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15568 180.3
[M+Na]+ 362.13762 192.2
[M-H]- 338.14112 186.7
[M+NH4]+ 357.18222 192.1
[M+K]+ 378.11156 183.6
[M+H-H2O]+ 322.14566 168.2
[M+HCOO]- 384.14660 200.3
[M+CH3COO]- 398.16225 191.0
[M+Na-2H]- 360.12307 185.4
[M]+ 339.14785 184.4
[M]- 339.14895 184.4
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