CID 135429377

Schembl7153774

Structural Information

Molecular Formula
C17H10BrN3O2
SMILES
C1=CC=C2C(=C1)C=CN=C2C3=NOC(=N3)C4=C(C=CC(=C4)Br)O
InChI
InChI=1S/C17H10BrN3O2/c18-11-5-6-14(22)13(9-11)17-20-16(21-23-17)15-12-4-2-1-3-10(12)7-8-19-15/h1-9,22H
InChIKey
RKDGXHPNENKAOQ-UHFFFAOYSA-N
Compound name
4-bromo-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

366.99564 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.00292 175.7
[M+Na]+ 389.98486 189.8
[M-H]- 365.98836 185.5
[M+NH4]+ 385.02946 188.9
[M+K]+ 405.95880 178.0
[M+H-H2O]+ 349.99290 173.3
[M+HCOO]- 411.99384 193.9
[M+CH3COO]- 426.00949 189.1
[M+Na-2H]- 387.97031 183.0
[M]+ 366.99509 197.1
[M]- 366.99619 197.1
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