CID 6857691

(r)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenethyl)guanidine

Structural Information

Molecular Formula
C12H18BN3O3
SMILES
B1(OC[C@H](O1)CO)C2=CC=C(C=C2)CCN=C(N)N
InChI
InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
InChIKey
ZYCNKSJMJFKCBX-LLVKDONJSA-N
Compound name
2-[2-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.14413 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.15141 161.4
[M+Na]+ 286.13335 165.6
[M-H]- 262.13685 168.0
[M+NH4]+ 281.17795 175.4
[M+K]+ 302.10729 165.0
[M+H-H2O]+ 246.14139 153.6
[M+HCOO]- 308.14233 183.7
[M+CH3COO]- 322.15798 201.4
[M+Na-2H]- 284.11880 163.9
[M]+ 263.14358 158.8
[M]- 263.14468 158.8
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.