CID 205198

Brn 5410070

Structural Information

Molecular Formula
C12H15N4O2
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)N
InChI
InChI=1S/C12H14N4O2/c1-9(7-10-5-3-2-4-6-10)16-8-11(18-15-16)14-12(13)17/h2-6,8-9H,7H2,1H3,(H2-,13,14,15,17)/p+1
InChIKey
RDTQBQATWBKACY-UHFFFAOYSA-O
Compound name
[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

247.1195 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12678 155.7
[M+Na]+ 270.10872 161.7
[M-H]- 246.11222 160.5
[M+NH4]+ 265.15332 169.2
[M+K]+ 286.08266 154.6
[M+H-H2O]+ 230.11676 149.3
[M+HCOO]- 292.11770 177.7
[M+CH3COO]- 306.13335 188.9
[M+Na-2H]- 268.09417 162.5
[M]+ 247.11895 153.9
[M]- 247.12005 153.9
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