CID 30268

N-(benzylamidino) isovaleramide sulfate (2:1)

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]+ 234.160096 157.4
[M+Na]+ 256.142038 160.8
[M-H]- 232.145544 161.2
[M+NH4]+ 251.186643 174.4
[M+K]+ 272.115978 159.3
[M+H-H2O]+ 216.150080 149.6
[M+HCOO]- 278.151021 182.2
[M+CH3COO]- 292.166671 201.1
[M+Na-2H]- 254.127486 159.9
[M]+ 233.15227142 155.2
[M]- 233.15336858 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.