CID 85114

15805-10-4

Structural Information

Molecular Formula
C13H10N6
SMILES
C1=CC2=NNN=C2C=C1CC3=CC4=NNN=C4C=C3
InChI
InChI=1S/C13H10N6/c1-3-10-12(16-18-14-10)6-8(1)5-9-2-4-11-13(7-9)17-19-15-11/h1-4,6-7H,5H2,(H,14,16,18)(H,15,17,19)
InChIKey
IWASLBFJTMJYHF-UHFFFAOYSA-N
Compound name
5-(2H-benzotriazol-5-ylmethyl)-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1590
Patents

250.0967 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10398 153.6
[M+Na]+ 273.08592 169.7
[M+NH4]+ 268.13052 160.7
[M+K]+ 289.05986 166.3
[M-H]- 249.08942 154.7
[M+Na-2H]- 271.07137 161.9
[M]+ 250.09615 156.2
[M]- 250.09725 156.2
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