CID 53364510

3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid

Structural Information

Molecular Formula
C28H26N4O3
SMILES
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC(=CC=C5)C(=O)O
InChI
InChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34)
InChIKey
SSSCOJOXPDDHOO-UHFFFAOYSA-N
Compound name
3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

466.2005 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.20778 213.1
[M+Na]+ 489.18972 216.2
[M-H]- 465.19322 221.3
[M+NH4]+ 484.23432 214.7
[M+K]+ 505.16366 208.6
[M+H-H2O]+ 449.19776 198.7
[M+HCOO]- 511.19870 224.3
[M+CH3COO]- 525.21435 218.2
[M+Na-2H]- 487.17517 209.5
[M]+ 466.19995 208.1
[M]- 466.20105 208.1
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.