CID 3044832

(5e)-5-{[(4-bromophenyl)carbamoyl]imino}-3-(1-phenylpropan-2-yl)-4,5-dihydro-1,2,3-oxadiazol-3-ium-4-ide

Structural Information

Molecular Formula
C18H18BrN4O2
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C18H17BrN4O2/c1-13(11-14-5-3-2-4-6-14)23-12-17(25-22-23)21-18(24)20-16-9-7-15(19)8-10-16/h2-10,12-13H,11H2,1H3,(H-,20,21,22,24)/p+1
InChIKey
KZJNWWXSTBOBLJ-UHFFFAOYSA-O
Compound name
1-(4-bromophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

401.0613 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.06858 188.9
[M+Na]+ 424.05052 196.6
[M-H]- 400.05402 199.2
[M+NH4]+ 419.09512 200.1
[M+K]+ 440.02446 180.4
[M+H-H2O]+ 384.05856 187.1
[M+HCOO]- 446.05950 208.2
[M+CH3COO]- 460.07515 212.4
[M+Na-2H]- 422.03597 195.5
[M]+ 401.06075 206.8
[M]- 401.06185 206.8
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