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]+ 264.18190 164.3
[M+Na]+ 286.16384 167.6
[M-H]- 262.16734 167.3
[M+NH4]+ 281.20844 178.8
[M+K]+ 302.13778 166.7
[M+H-H2O]+ 246.17188 156.1
[M+HCOO]- 308.17282 187.4
[M+CH3COO]- 322.18847 208.0
[M+Na-2H]- 284.14929 168.5
[M]+ 263.17407 161.3
[M]- 263.17517 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.