CID 9989230

1-amino-1h-pyrrole-2-carbonitrile

Structural Information

Molecular Formula
C5H5N3
SMILES
C1=CN(C(=C1)C#N)N
InChI
InChI=1S/C5H5N3/c6-4-5-2-1-3-8(5)7/h1-3H,7H2
InChIKey
UEMNUBZZTWYSEI-UHFFFAOYSA-N
Compound name
1-aminopyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

107.04835 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.05563 119.5
[M+Na]+ 130.03757 130.1
[M-H]- 106.04107 121.3
[M+NH4]+ 125.08217 140.0
[M+K]+ 146.01151 128.2
[M+H-H2O]+ 90.045610 106.6
[M+HCOO]- 152.04655 141.1
[M+CH3COO]- 166.06220 182.0
[M+Na-2H]- 128.02302 125.6
[M]+ 107.04780 112.7
[M]- 107.04890 112.7
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