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
1
Annotation Hits

8
References

690
Patents

258.1593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16658 162.1
[M+Na]+ 281.14852 167.8
[M-H]- 257.15202 161.5
[M+NH4]+ 276.19312 170.7
[M+K]+ 297.12246 162.0
[M+H-H2O]+ 241.15656 149.3
[M+HCOO]- 303.15750 174.7
[M+CH3COO]- 317.17315 170.1
[M+Na-2H]- 279.13397 165.5
[M]+ 258.15875 156.2
[M]- 258.15985 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

No patent data available for this compound.