CID 52734

73927-55-6

Structural Information

Molecular Formula
C16H10N4
SMILES
C1=CC=C(C=C1)CN2C=CC=C2C(=C(C#N)C#N)C#N
InChI
InChI=1S/C16H10N4/c17-9-14(10-18)15(11-19)16-7-4-8-20(16)12-13-5-2-1-3-6-13/h1-8H,12H2
InChIKey
SWHDMUGSDSLCTP-UHFFFAOYSA-N
Compound name
2-(1-benzylpyrrol-2-yl)ethene-1,1,2-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.09055 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09783 178.3
[M+Na]+ 281.07977 185.8
[M-H]- 257.08327 181.1
[M+NH4]+ 276.12437 184.4
[M+K]+ 297.05371 180.2
[M+H-H2O]+ 241.08781 163.4
[M+HCOO]- 303.08875 182.6
[M+CH3COO]- 317.10440 180.4
[M+Na-2H]- 279.06522 175.0
[M]+ 258.09000 169.5
[M]- 258.09110 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.