CID 4228091

4-boc-aminomethylbenzamidine

Structural Information

Molecular Formula
C13H19N3O2
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C(=N)N
InChI
InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-9-4-6-10(7-5-9)11(14)15/h4-7H,8H2,1-3H3,(H3,14,15)(H,16,17)
InChIKey
ARUMMNTYOXBYCC-UHFFFAOYSA-N
Compound name
tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

249.14772 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.154996 159.1
[M+Na]+ 272.136938 163.7
[M-H]- 248.140444 162.2
[M+NH4]+ 267.181543 175.2
[M+K]+ 288.110878 161.9
[M+H-H2O]+ 232.144980 152.3
[M+HCOO]- 294.145921 182.0
[M+CH3COO]- 308.161571 201.5
[M+Na-2H]- 270.122386 162.6
[M]+ 249.14717142 156.9
[M]- 249.14826858 156.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe