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
2
Annotation Hits

0
References

0
Patents

285.14774 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.15502 166.5
[M+Na]+ 308.13696 174.6
[M-H]- 284.14046 171.3
[M+NH4]+ 303.18156 181.0
[M+K]+ 324.11090 170.2
[M+H-H2O]+ 268.14500 151.3
[M+HCOO]- 330.14594 185.2
[M+CH3COO]- 344.16159 216.2
[M+Na-2H]- 306.12241 166.5
[M]+ 285.14719 162.3
[M]- 285.14829 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