CID 101987537

(2s)-2-(2h-1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1OC2=C(O1)C=C(C=C2)[C@@H](C#N)O
InChI
InChI=1S/C9H7NO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,5H2/t7-/m1/s1
InChIKey
JWZKLCWLXKKOLL-SSDOTTSWSA-N
Compound name
(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.04259 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 134.4
[M+Na]+ 200.031808 145.1
[M-H]- 176.035314 138.0
[M+NH4]+ 195.076413 152.0
[M+K]+ 216.005748 143.1
[M+H-H2O]+ 160.039850 122.7
[M+HCOO]- 222.040791 151.2
[M+CH3COO]- 236.056441 188.7
[M+Na-2H]- 198.017256 141.3
[M]+ 177.04204142 130.6
[M]- 177.04313858 130.6
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

No patent data available for this compound.