CID 39869824

2-(3-formyl-2,5-dimethyl-1h-pyrrol-1-yl)acetonitrile

Structural Information

Molecular Formula
C9H10N2O
SMILES
CC1=CC(=C(N1CC#N)C)C=O
InChI
InChI=1S/C9H10N2O/c1-7-5-9(6-12)8(2)11(7)4-3-10/h5-6H,4H2,1-2H3
InChIKey
DQYBGDNUCFYOCC-UHFFFAOYSA-N
Compound name
2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.07932 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.08660 131.4
[M+Na]+ 185.06854 143.3
[M-H]- 161.07204 134.0
[M+NH4]+ 180.11314 151.1
[M+K]+ 201.04248 140.7
[M+H-H2O]+ 145.07658 118.9
[M+HCOO]- 207.07752 152.1
[M+CH3COO]- 221.09317 192.2
[M+Na-2H]- 183.05399 135.3
[M]+ 162.07877 129.0
[M]- 162.07987 129.0
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.