CID 16076172

(4-aminophenyl)-[5-[2-(benzotriazol-1-yl)ethyl]tetrazol-2-yl]methanone

Structural Information

Molecular Formula
C16H14N8O
SMILES
C1=CC=C2C(=C1)N=NN2CCC3=NN(N=N3)C(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C16H14N8O/c17-12-7-5-11(6-8-12)16(25)24-20-15(19-22-24)9-10-23-14-4-2-1-3-13(14)18-21-23/h1-8H,9-10,17H2
InChIKey
XLSSPQGFNZVGPX-UHFFFAOYSA-N
Compound name
(4-aminophenyl)-[5-[2-(benzotriazol-1-yl)ethyl]tetrazol-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.12906 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13634 176.0
[M+Na]+ 357.11828 186.7
[M-H]- 333.12178 179.3
[M+NH4]+ 352.16288 183.9
[M+K]+ 373.09222 179.9
[M+H-H2O]+ 317.12632 163.9
[M+HCOO]- 379.12726 193.9
[M+CH3COO]- 393.14291 185.6
[M+Na-2H]- 355.10373 179.5
[M]+ 334.12851 178.1
[M]- 334.12961 178.1
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.