CID 6857719

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

Structural Information

Molecular Formula
C11H16BN3O3
SMILES
B1(OC[C@H](O1)CO)C2=CC=C(C=C2)CN=C(N)N
InChI
InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
InChIKey
IIZOWFNBOXPJES-SNVBAGLBSA-N
Compound name
2-[[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

249.12848 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.13576 156.9
[M+Na]+ 272.11770 161.5
[M-H]- 248.12120 163.7
[M+NH4]+ 267.16230 171.5
[M+K]+ 288.09164 161.1
[M+H-H2O]+ 232.12574 149.3
[M+HCOO]- 294.12668 179.5
[M+CH3COO]- 308.14233 198.4
[M+Na-2H]- 270.10315 159.9
[M]+ 249.12793 153.9
[M]- 249.12903 153.9
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