CID 11194355

3-oxo-3-(1h-pyrrol-2-yl)propanenitrile

Structural Information

Molecular Formula
C7H6N2O
SMILES
C1=CNC(=C1)C(=O)CC#N
InChI
InChI=1S/C7H6N2O/c8-4-3-7(10)6-2-1-5-9-6/h1-2,5,9H,3H2
InChIKey
LMNWETGSSJEVSH-UHFFFAOYSA-N
Compound name
3-oxo-3-(1H-pyrrol-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

134.04802 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05530 128.3
[M+Na]+ 157.03724 137.9
[M-H]- 133.04074 128.9
[M+NH4]+ 152.08184 147.3
[M+K]+ 173.01118 135.1
[M+H-H2O]+ 117.04528 115.4
[M+HCOO]- 179.04622 147.2
[M+CH3COO]- 193.06187 182.1
[M+Na-2H]- 155.02269 133.1
[M]+ 134.04747 121.8
[M]- 134.04857 121.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe