CID 3044830

Brn 5614862

Structural Information

Molecular Formula
C13H17N4O2
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC
InChI
InChI=1S/C13H16N4O2/c1-10(8-11-6-4-3-5-7-11)17-9-12(19-16-17)15-13(18)14-2/h3-7,9-10H,8H2,1-2H3,(H-,14,15,16,18)/p+1
InChIKey
YCEFLDQVEYHQEE-UHFFFAOYSA-O
Compound name
1-methyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

261.13516 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.14244 160.4
[M+Na]+ 284.12438 166.0
[M-H]- 260.12788 165.6
[M+NH4]+ 279.16898 173.7
[M+K]+ 300.09832 159.0
[M+H-H2O]+ 244.13242 153.9
[M+HCOO]- 306.13336 182.7
[M+CH3COO]- 320.14901 191.9
[M+Na-2H]- 282.10983 167.7
[M]+ 261.13461 159.8
[M]- 261.13571 159.8
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