CID 2396352

3-(4-acetyl-3,5-dimethyl-1h-pyrrol-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CC1=C(NC(=C1C(=O)C)C)C(=O)CC#N
InChI
InChI=1S/C11H12N2O2/c1-6-10(8(3)14)7(2)13-11(6)9(15)4-5-12/h13H,4H2,1-3H3
InChIKey
LPPFGQJSMHXOMT-UHFFFAOYSA-N
Compound name
3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.08987 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.097146 145.7
[M+Na]+ 227.079088 156.0
[M-H]- 203.082594 146.9
[M+NH4]+ 222.123693 162.8
[M+K]+ 243.053028 153.0
[M+H-H2O]+ 187.087130 133.1
[M+HCOO]- 249.088071 162.9
[M+CH3COO]- 263.103721 197.9
[M+Na-2H]- 225.064536 145.6
[M]+ 204.08932142 141.6
[M]- 204.09041858 141.6
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.