CID 710517

N,n-bis(cyanomethyl)-4-ethoxybenzamide

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CCOC1=CC=C(C=C1)C(=O)N(CC#N)CC#N
InChI
InChI=1S/C13H13N3O2/c1-2-18-12-5-3-11(4-6-12)13(17)16(9-7-14)10-8-15/h3-6H,2,9-10H2,1H3
InChIKey
ZYFLYIHIQLNHIF-UHFFFAOYSA-N
Compound name
N,N-bis(cyanomethyl)-4-ethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

243.10077 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.108046 164.8
[M+Na]+ 266.089988 173.0
[M-H]- 242.093494 168.5
[M+NH4]+ 261.134593 176.1
[M+K]+ 282.063928 170.5
[M+H-H2O]+ 226.098030 148.7
[M+HCOO]- 288.098971 177.7
[M+CH3COO]- 302.114621 225.4
[M+Na-2H]- 264.075436 165.5
[M]+ 243.10022142 158.6
[M]- 243.10131858 158.6
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.