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

75
Patents

213.1266 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.133876 159.4
[M+Na]+ 236.115818 167.9
[M-H]- 212.119324 163.2
[M+NH4]+ 231.160423 171.8
[M+K]+ 252.089758 164.6
[M+H-H2O]+ 196.123860 143.6
[M+HCOO]- 258.124801 172.7
[M+CH3COO]- 272.140451 223.3
[M+Na-2H]- 234.101266 161.2
[M]+ 213.12605142 152.4
[M]- 213.12714858 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