CID 11370952

N-1h-imidazol-2-yl-n'-[4-(1h-imidazol-2-ylamino)phenyl]benzene-1,4-diamine

Structural Information

Molecular Formula
C18H17N7
SMILES
C1=CC(=CC=C1NC2=CC=C(C=C2)NC3=NC=CN3)NC4=NC=CN4
InChI
InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)
InChIKey
JHMXUERQMCJRHG-UHFFFAOYSA-N
Compound name
4-N-(1H-imidazol-2-yl)-1-N-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

331.15454 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16182 165.9
[M+Na]+ 354.14376 172.4
[M-H]- 330.14726 172.6
[M+NH4]+ 349.18836 174.9
[M+K]+ 370.11770 164.4
[M+H-H2O]+ 314.15180 154.5
[M+HCOO]- 376.15274 189.5
[M+CH3COO]- 390.16839 175.5
[M+Na-2H]- 352.12921 173.0
[M]+ 331.15399 162.2
[M]- 331.15509 162.2
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