CID 65237

Neocuproine

Structural Information

Molecular Formula
C14H12N2
SMILES
CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C
InChI
InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
InChIKey
IYRGXJIJGHOCFS-UHFFFAOYSA-N
Compound name
2,9-dimethyl-1,10-phenanthroline
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

319
References

5631
Patents

208.10005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10733 145.0
[M+Na]+ 231.08927 157.0
[M-H]- 207.09277 148.6
[M+NH4]+ 226.13387 163.9
[M+K]+ 247.06321 151.6
[M+H-H2O]+ 191.09731 136.8
[M+HCOO]- 253.09825 166.2
[M+CH3COO]- 267.11390 158.6
[M+Na-2H]- 229.07472 155.7
[M]+ 208.09950 147.6
[M]- 208.10060 147.6
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