CID 378747

Nsc661903

Structural Information

Molecular Formula
C24H25BrN2O
SMILES
C1C2CC3CC1CC(C2)(C3)N4C(ON=C4C5=CC=CC=C5)C6=CC(=CC=C6)Br
InChI
InChI=1S/C24H25BrN2O/c25-21-8-4-7-20(12-21)23-27(22(26-28-23)19-5-2-1-3-6-19)24-13-16-9-17(14-24)11-18(10-16)15-24/h1-8,12,16-18,23H,9-11,13-15H2
InChIKey
KIGWZRWQNFEJHP-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-5-(3-bromophenyl)-3-phenyl-5H-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.11502 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12230 192.2
[M+Na]+ 459.10424 196.8
[M-H]- 435.10774 196.9
[M+NH4]+ 454.14884 209.3
[M+K]+ 475.07818 186.8
[M+H-H2O]+ 419.11228 187.3
[M+HCOO]- 481.11322 194.9
[M+CH3COO]- 495.12887 199.8
[M+Na-2H]- 457.08969 197.5
[M]+ 436.11447 208.7
[M]- 436.11557 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.