CID 101987537

Chebi:197361

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]+ 178.04987 134.4
[M+Na]+ 200.03181 145.1
[M-H]- 176.03531 138.0
[M+NH4]+ 195.07641 152.0
[M+K]+ 216.00575 143.1
[M+H-H2O]+ 160.03985 122.7
[M+HCOO]- 222.04079 151.2
[M+CH3COO]- 236.05644 188.7
[M+Na-2H]- 198.01726 141.3
[M]+ 177.04204 130.6
[M]- 177.04314 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.