CID 6445552

Einecs 305-244-4

Structural Information

Molecular Formula
C16H16N2O
SMILES
C1C/C(=C\C2=CC=CN2)/C(=O)/C(=C/C3=CC=CN3)/C1
InChI
InChI=1S/C16H16N2O/c19-16-12(10-14-6-2-8-17-14)4-1-5-13(16)11-15-7-3-9-18-15/h2-3,6-11,17-18H,1,4-5H2/b12-10+,13-11+
InChIKey
UKIUACHVRRQMGB-DCIPZJNNSA-N
Compound name
(2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.12627 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.133546 159.6
[M+Na]+ 275.115488 166.3
[M-H]- 251.118994 164.1
[M+NH4]+ 270.160093 175.7
[M+K]+ 291.089428 159.1
[M+H-H2O]+ 235.123530 151.3
[M+HCOO]- 297.124471 178.6
[M+CH3COO]- 311.140121 170.2
[M+Na-2H]- 273.100936 159.0
[M]+ 252.12572142 152.9
[M]- 252.12681858 152.9
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

No patent data available for this compound.