CID 457420

Dihydroazarole

Structural Information

Molecular Formula
C14H14N4
SMILES
C1=CN(C=C1)NC2=CC=C(C=C2)NN3C=CC=C3
InChI
InChI=1S/C14H14N4/c1-2-10-17(9-1)15-13-5-7-14(8-6-13)16-18-11-3-4-12-18/h1-12,15-16H
InChIKey
PIWPJSDQCKMNLG-UHFFFAOYSA-N
Compound name
1-N,4-N-di(pyrrol-1-yl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

238.12184 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12912 148.3
[M+Na]+ 261.11106 156.2
[M-H]- 237.11456 156.4
[M+NH4]+ 256.15566 165.8
[M+K]+ 277.08500 151.7
[M+H-H2O]+ 221.11910 138.8
[M+HCOO]- 283.12004 176.6
[M+CH3COO]- 297.13569 161.4
[M+Na-2H]- 259.09651 155.1
[M]+ 238.12129 148.1
[M]- 238.12239 148.1
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