CID 16076170

1-[2-[2-(p-tolylsulfonyl)tetrazol-5-yl]ethyl]benzotriazole

Structural Information

Molecular Formula
C16H15N7O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2N=C(N=N2)CCN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C16H15N7O2S/c1-12-6-8-13(9-7-12)26(24,25)23-19-16(18-21-23)10-11-22-15-5-3-2-4-14(15)17-20-22/h2-9H,10-11H2,1H3
InChIKey
BXLACWBPUZBEFL-UHFFFAOYSA-N
Compound name
1-[2-[2-(4-methylphenyl)sulfonyltetrazol-5-yl]ethyl]benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.1008 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10808 187.0
[M+Na]+ 392.09002 200.5
[M-H]- 368.09352 191.4
[M+NH4]+ 387.13462 195.3
[M+K]+ 408.06396 193.7
[M+H-H2O]+ 352.09806 177.4
[M+HCOO]- 414.09900 199.9
[M+CH3COO]- 428.11465 197.0
[M+Na-2H]- 390.07547 189.1
[M]+ 369.10025 193.6
[M]- 369.10135 193.6
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.