CID 135429409

{6-[5-(5-bromo-2-hydroxy-phenyl)-[1,2,4]oxadiazol-3-yl]-pyridin-3-yl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C18H17BrN4O4
SMILES
CC(C)(C)OC(=O)NC1=CN=C(C=C1)C2=NOC(=N2)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C18H17BrN4O4/c1-18(2,3)26-17(25)21-11-5-6-13(20-9-11)15-22-16(27-23-15)12-8-10(19)4-7-14(12)24/h4-9,24H,1-3H3,(H,21,25)
InChIKey
VBXSRBHTQRHCPA-UHFFFAOYSA-N
Compound name
tert-butyl N-[6-[5-(5-bromo-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]pyridin-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.04333 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.05061 191.7
[M+Na]+ 455.03255 202.0
[M-H]- 431.03605 200.4
[M+NH4]+ 450.07715 201.0
[M+K]+ 471.00649 191.6
[M+H-H2O]+ 415.04059 188.4
[M+HCOO]- 477.04153 207.4
[M+CH3COO]- 491.05718 220.1
[M+Na-2H]- 453.01800 196.0
[M]+ 432.04278 213.2
[M]- 432.04388 213.2
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