CID 30268

20801-68-7

Structural Information

Molecular Formula
C13H19N3O
SMILES
CC(C)CC(=O)NC(=NCC1=CC=CC=C1)N
InChI
InChI=1S/C13H19N3O/c1-10(2)8-12(17)16-13(14)15-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H3,14,15,16,17)
InChIKey
YPSVCFSRLSSOSN-UHFFFAOYSA-N
Compound name
N-(N'-benzylcarbamimidoyl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.15282 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.16010 157.4
[M+Na]+ 256.14204 160.8
[M-H]- 232.14554 161.2
[M+NH4]+ 251.18664 174.4
[M+K]+ 272.11598 159.3
[M+H-H2O]+ 216.15008 149.6
[M+HCOO]- 278.15102 182.2
[M+CH3COO]- 292.16667 201.1
[M+Na-2H]- 254.12749 159.9
[M]+ 233.15227 155.2
[M]- 233.15337 155.2
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.