CID 76609

Hcnp

Structural Information

Molecular Formula
C7H7N3O3
SMILES
C1=C(N(C(=C1)[N+](=O)[O-])CCO)C#N
InChI
InChI=1S/C7H7N3O3/c8-5-6-1-2-7(10(12)13)9(6)3-4-11/h1-2,11H,3-4H2
InChIKey
LMXHFXAFDMNKIM-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-5-nitropyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

151
Patents

181.04874 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.05602 135.8
[M+Na]+ 204.03796 146.3
[M+NH4]+ 199.08256 139.2
[M+K]+ 220.01190 142.7
[M-H]- 180.04146 129.4
[M+Na-2H]- 202.02341 137.4
[M]+ 181.04819 134.3
[M]- 181.04929 134.3
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