CID 3019140

83044-91-1

Structural Information

Molecular Formula
C20H22ClN3O3
SMILES
CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)OC)N2N=C3C=CC(=CC3=N2)Cl)O
InChI
InChI=1S/C20H22ClN3O3/c1-20(2,3)14-9-12(5-8-18(25)27-4)10-17(19(14)26)24-22-15-7-6-13(21)11-16(15)23-24/h6-7,9-11,26H,5,8H2,1-4H3
InChIKey
VRBLLGLKTUGCSG-UHFFFAOYSA-N
Compound name
methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6742
Patents

387.13498 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14226 194.0
[M+Na]+ 410.12420 204.9
[M-H]- 386.12770 197.6
[M+NH4]+ 405.16880 205.3
[M+K]+ 426.09814 198.6
[M+H-H2O]+ 370.13224 185.4
[M+HCOO]- 432.13318 206.0
[M+CH3COO]- 446.14883 217.6
[M+Na-2H]- 408.10965 195.4
[M]+ 387.13443 202.0
[M]- 387.13553 202.0
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