CID 22013745

262357-39-1

Structural Information

Molecular Formula
C12H16N4
SMILES
C1=CC=C(C(=C1)N)NCCCN2C=CN=C2
InChI
InChI=1S/C12H16N4/c13-11-4-1-2-5-12(11)15-6-3-8-16-9-7-14-10-16/h1-2,4-5,7,9-10,15H,3,6,8,13H2
InChIKey
KJCGISCAQCJRLA-UHFFFAOYSA-N
Compound name
2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

216.1375 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14478 147.1
[M+Na]+ 239.12672 153.8
[M-H]- 215.13022 150.7
[M+NH4]+ 234.17132 163.8
[M+K]+ 255.10066 149.8
[M+H-H2O]+ 199.13476 138.0
[M+HCOO]- 261.13570 171.9
[M+CH3COO]- 275.15135 191.6
[M+Na-2H]- 237.11217 153.2
[M]+ 216.13695 145.4
[M]- 216.13805 145.4
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

patents stripe