CID 75209

Einecs 218-742-0

Structural Information

Molecular Formula
C16H19N3O2
SMILES
CC1=CC(=CC=C1)N(CCC#N)CCN2C(=O)CCC2=O
InChI
InChI=1S/C16H19N3O2/c1-13-4-2-5-14(12-13)18(9-3-8-17)10-11-19-15(20)6-7-16(19)21/h2,4-5,12H,3,6-7,9-11H2,1H3
InChIKey
SQZMCALHUSFSRR-UHFFFAOYSA-N
Compound name
3-[N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

285.14774 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.155016 166.5
[M+Na]+ 308.136958 174.6
[M-H]- 284.140464 171.3
[M+NH4]+ 303.181563 181.0
[M+K]+ 324.110898 170.2
[M+H-H2O]+ 268.145000 151.3
[M+HCOO]- 330.145941 185.2
[M+CH3COO]- 344.161591 216.2
[M+Na-2H]- 306.122406 166.5
[M]+ 285.14719142 162.3
[M]- 285.14828858 162.3
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