CID 65454

Azarole

Structural Information

Molecular Formula
C14H12N4
SMILES
C1=CN(C=C1)N=C2C=CC(=NN3C=CC=C3)C=C2
InChI
InChI=1S/C14H12N4/c1-2-10-17(9-1)15-13-5-7-14(8-6-13)16-18-11-3-4-12-18/h1-12H
InChIKey
VQKVZNAYFUDTTE-UHFFFAOYSA-N
Compound name
1-N,4-N-di(pyrrol-1-yl)cyclohexa-2,5-diene-1,4-diimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

343
Patents

236.1062 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11348 149.7
[M+Na]+ 259.09542 158.2
[M-H]- 235.09892 160.2
[M+NH4]+ 254.14002 168.5
[M+K]+ 275.06936 154.4
[M+H-H2O]+ 219.10346 139.6
[M+HCOO]- 281.10440 179.9
[M+CH3COO]- 295.12005 163.7
[M+Na-2H]- 257.08087 156.0
[M]+ 236.10565 150.2
[M]- 236.10675 150.2
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