CID 101649858

Ns00117099

Structural Information

Molecular Formula
C13H21N5O
SMILES
CC(C(C)(C)C)N=C(NC1=CC=NC=C1)NC(=O)N
InChI
InChI=1S/C13H21N5O/c1-9(13(2,3)4)16-12(18-11(14)19)17-10-5-7-15-8-6-10/h5-9H,1-4H3,(H4,14,15,16,17,18,19)
InChIKey
RREAIWVAEAJVOQ-UHFFFAOYSA-N
Compound name
[N'-(3,3-dimethylbutan-2-yl)-N-pyridin-4-ylcarbamimidoyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.17462 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.181896 164.3
[M+Na]+ 286.163838 167.6
[M-H]- 262.167344 167.3
[M+NH4]+ 281.208443 178.8
[M+K]+ 302.137778 166.7
[M+H-H2O]+ 246.171880 156.1
[M+HCOO]- 308.172821 187.4
[M+CH3COO]- 322.188471 208.0
[M+Na-2H]- 284.149286 168.5
[M]+ 263.17407142 161.3
[M]- 263.17516858 161.3
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.