CID 10053461

5-(4'-(bromomethyl)(1,1'-biphenyl)-2-yl)-1-trityl-1h-tetraazole

Structural Information

Molecular Formula
C33H25BrN4
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C(=NN=N4)C5=CC=CC=C5C6=CC=C(C=C6)CBr
InChI
InChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2
InChIKey
ZTFVTXDWDFIQEU-UHFFFAOYSA-N
Compound name
5-[2-[4-(bromomethyl)phenyl]phenyl]-1-trityltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

776
Patents

556.1263 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.13358 230.8
[M+Na]+ 579.11552 237.9
[M-H]- 555.11902 244.5
[M+NH4]+ 574.16012 233.7
[M+K]+ 595.08946 223.0
[M+H-H2O]+ 539.12356 223.8
[M+HCOO]- 601.12450 243.8
[M+CH3COO]- 615.14015 237.8
[M+Na-2H]- 577.10097 233.4
[M]+ 556.12575 245.7
[M]- 556.12685 245.7
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