CID 3086183

Benzenepropanoic acid, 3-(2h-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester

Structural Information

Molecular Formula
C25H33N3O3
SMILES
CCCCCCOC(=O)CCC1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)C
InChI
InChI=1S/C25H33N3O3/c1-5-6-7-10-15-31-23(29)14-13-18-16-19(25(2,3)4)24(30)22(17-18)28-26-20-11-8-9-12-21(20)27-28/h8-9,11-12,16-17,30H,5-7,10,13-15H2,1-4H3
InChIKey
LUZAAKNZQSYDKP-UHFFFAOYSA-N
Compound name
hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

423.2522 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.25948 210.5
[M+Na]+ 446.24142 217.5
[M-H]- 422.24492 212.9
[M+NH4]+ 441.28602 219.0
[M+K]+ 462.21536 211.5
[M+H-H2O]+ 406.24946 200.3
[M+HCOO]- 468.25040 225.4
[M+CH3COO]- 482.26605 227.3
[M+Na-2H]- 444.22687 210.4
[M]+ 423.25165 217.5
[M]- 423.25275 217.5
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

patents stripe