CID 23669

Zolertine

Structural Information

Molecular Formula
C13H18N6
SMILES
C1CN(CCN1CCC2=NNN=N2)C3=CC=CC=C3
InChI
InChI=1S/C13H18N6/c1-2-4-12(5-3-1)19-10-8-18(9-11-19)7-6-13-14-16-17-15-13/h1-5H,6-11H2,(H,14,15,16,17)
InChIKey
XTTHMUYLNLEJRS-UHFFFAOYSA-N
Compound name
1-phenyl-4-[2-(2H-tetrazol-5-yl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

694
Patents

258.1593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.166576 162.1
[M+Na]+ 281.148518 167.8
[M-H]- 257.152024 161.5
[M+NH4]+ 276.193123 170.7
[M+K]+ 297.122458 162.0
[M+H-H2O]+ 241.156560 149.3
[M+HCOO]- 303.157501 174.7
[M+CH3COO]- 317.173151 170.1
[M+Na-2H]- 279.133966 165.5
[M]+ 258.15875142 156.2
[M]- 258.15984858 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

literature stripe

Patent stripe

patents stripe