CID 174297

83044-89-7

Structural Information

Molecular Formula
C27H36ClN3O3
SMILES
CCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C
InChI
InChI=1S/C27H36ClN3O3/c1-5-6-7-8-9-10-15-34-25(32)14-11-19-16-21(27(2,3)4)26(33)24(17-19)31-29-22-13-12-20(28)18-23(22)30-31/h12-13,16-18,33H,5-11,14-15H2,1-4H3
InChIKey
DMFXLIFZVRXRRR-UHFFFAOYSA-N
Compound name
octyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7984
Patents

485.2445 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.25178 225.4
[M+Na]+ 508.23372 233.0
[M-H]- 484.23722 227.6
[M+NH4]+ 503.27832 232.5
[M+K]+ 524.20766 225.2
[M+H-H2O]+ 468.24176 215.2
[M+HCOO]- 530.24270 234.9
[M+CH3COO]- 544.25835 237.6
[M+Na-2H]- 506.21917 223.1
[M]+ 485.24395 235.6
[M]- 485.24505 235.6
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