CID 118169758

Ethyl 3-[3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methyl-1h-1,2,3-benzotriazol-5-yl)propanoate

Structural Information

Molecular Formula
C20H23N3O4
SMILES
CCOC(=O)CC(C1=CC=CC(=C1)CO)C2=CC3=C(C(=C2)OC)N(N=N3)C
InChI
InChI=1S/C20H23N3O4/c1-4-27-19(25)11-16(14-7-5-6-13(8-14)12-24)15-9-17-20(18(10-15)26-3)23(2)22-21-17/h5-10,16,24H,4,11-12H2,1-3H3
InChIKey
JOKWYFJXZYAABE-UHFFFAOYSA-N
Compound name
ethyl 3-[3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

369.16885 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.17613 188.7
[M+Na]+ 392.15807 197.1
[M-H]- 368.16157 191.8
[M+NH4]+ 387.20267 199.2
[M+K]+ 408.13201 192.8
[M+H-H2O]+ 352.16611 178.9
[M+HCOO]- 414.16705 206.3
[M+CH3COO]- 428.18270 215.9
[M+Na-2H]- 390.14352 189.4
[M]+ 369.16830 195.6
[M]- 369.16940 195.6
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