CID 87855

N,n-dicyanoethyl-m-toluidine

Structural Information

Molecular Formula
C13H15N3
SMILES
CC1=CC(=CC=C1)N(CCC#N)CCC#N
InChI
InChI=1S/C13H15N3/c1-12-5-2-6-13(11-12)16(9-3-7-14)10-4-8-15/h2,5-6,11H,3-4,9-10H2,1H3
InChIKey
KOLCFYBQZNXWET-UHFFFAOYSA-N
Compound name
3-[N-(2-cyanoethyl)-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

84
Patents

213.1266 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.13388 159.4
[M+Na]+ 236.11582 167.9
[M-H]- 212.11932 163.2
[M+NH4]+ 231.16042 171.8
[M+K]+ 252.08976 164.6
[M+H-H2O]+ 196.12386 143.6
[M+HCOO]- 258.12480 172.7
[M+CH3COO]- 272.14045 223.3
[M+Na-2H]- 234.10127 161.2
[M]+ 213.12605 152.4
[M]- 213.12715 152.4
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