CID 174298

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

Structural Information

Molecular Formula
C27H36ClN3O3
SMILES
CCCCC(CC)COC(=O)CCC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C
InChI
InChI=1S/C27H36ClN3O3/c1-6-8-9-18(7-2)17-34-25(32)13-10-19-14-21(27(3,4)5)26(33)24(15-19)31-29-22-12-11-20(28)16-23(22)30-31/h11-12,14-16,18,33H,6-10,13,17H2,1-5H3
InChIKey
AWEVLIFGIMIQHY-UHFFFAOYSA-N
Compound name
2-ethylhexyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7790
Patents

485.2445 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.25178 224.2
[M+Na]+ 508.23372 231.6
[M-H]- 484.23722 226.7
[M+NH4]+ 503.27832 231.3
[M+K]+ 524.20766 224.4
[M+H-H2O]+ 468.24176 214.5
[M+HCOO]- 530.24270 232.9
[M+CH3COO]- 544.25835 238.5
[M+Na-2H]- 506.21917 221.1
[M]+ 485.24395 234.0
[M]- 485.24505 234.0
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