CID 87070

Propanenitrile, 3,3'-[(4-formylphenyl)imino]bis-

Structural Information

Molecular Formula
C13H13N3O
SMILES
C1=CC(=CC=C1C=O)N(CCC#N)CCC#N
InChI
InChI=1S/C13H13N3O/c14-7-1-9-16(10-2-8-15)13-5-3-12(11-17)4-6-13/h3-6,11H,1-2,9-10H2
InChIKey
VWILPRABHZNINB-UHFFFAOYSA-N
Compound name
3-[N-(2-cyanoethyl)-4-formylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

46
Patents

227.10587 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.11315 161.5
[M+Na]+ 250.09509 170.1
[M-H]- 226.09859 165.3
[M+NH4]+ 245.13969 173.4
[M+K]+ 266.06903 166.8
[M+H-H2O]+ 210.10313 145.6
[M+HCOO]- 272.10407 175.1
[M+CH3COO]- 286.11972 224.0
[M+Na-2H]- 248.08054 163.2
[M]+ 227.10532 155.0
[M]- 227.10642 155.0
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

patents stripe