CID 3013273

Chembl363014

Structural Information

Molecular Formula
C16H21N5
SMILES
CC1=C(N=C(N=C1C)NC(=NCCC2=CC=CC=C2)N)C
InChI
InChI=1S/C16H21N5/c1-11-12(2)19-16(20-13(11)3)21-15(17)18-10-9-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H3,17,18,19,20,21)
InChIKey
KSACXKVVNCNIRA-UHFFFAOYSA-N
Compound name
2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.1797 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.18698 170.1
[M+Na]+ 306.16892 176.8
[M-H]- 282.17242 175.2
[M+NH4]+ 301.21352 183.1
[M+K]+ 322.14286 172.2
[M+H-H2O]+ 266.17696 160.0
[M+HCOO]- 328.17790 194.3
[M+CH3COO]- 342.19355 212.4
[M+Na-2H]- 304.15437 174.6
[M]+ 283.17915 169.4
[M]- 283.18025 169.4
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.