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

2
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

patents stripe