CID 158619

3-(3-(2h-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl)propionic acid

Structural Information

Molecular Formula
C19H21N3O3
SMILES
CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)O)N2N=C3C=CC=CC3=N2)O
InChI
InChI=1S/C19H21N3O3/c1-19(2,3)13-10-12(8-9-17(23)24)11-16(18(13)25)22-20-14-6-4-5-7-15(14)21-22/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)
InChIKey
OYGYNUPKLMDVHM-UHFFFAOYSA-N
Compound name
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1309
Patents

339.1583 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16558 183.4
[M+Na]+ 362.14752 192.8
[M-H]- 338.15102 185.7
[M+NH4]+ 357.19212 194.7
[M+K]+ 378.12146 187.2
[M+H-H2O]+ 322.15556 174.9
[M+HCOO]- 384.15650 199.0
[M+CH3COO]- 398.17215 208.2
[M+Na-2H]- 360.13297 186.1
[M]+ 339.15775 186.9
[M]- 339.15885 186.9
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