CID 3062990

99609-24-2

Structural Information

Molecular Formula
C17H14BrN5O2
SMILES
CC1=NOC(=N1)C2=C3C4CCCN4C(=O)C5=C(N3C=N2)C=CC=C5Br
InChI
InChI=1S/C17H14BrN5O2/c1-9-20-16(25-21-9)14-15-12-6-3-7-22(12)17(24)13-10(18)4-2-5-11(13)23(15)8-19-14/h2,4-5,8,12H,3,6-7H2,1H3
InChIKey
RMSKVRGSSXDLSF-UHFFFAOYSA-N
Compound name
14-bromo-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.03308 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.04036 191.4
[M+Na]+ 422.02230 194.7
[M+NH4]+ 417.06690 194.3
[M+K]+ 437.99624 199.3
[M-H]- 398.02580 192.2
[M+Na-2H]- 420.00775 190.5
[M]+ 399.03253 191.1
[M]- 399.03363 191.1
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

No patent data available for this compound.