CID 121878

127408-31-5

Structural Information

Molecular Formula
C14H16N2O4
SMILES
CC(=O)N([C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)O
InChI
InChI=1S/C14H16N2O4/c1-8(17)16(19)12-10-6-9(7-15)4-5-11(10)20-14(2,3)13(12)18/h4-6,12-13,18-19H,1-3H3/t12-,13+/m1/s1
InChIKey
IWTCFIIOUXJOOV-OLZOCXBDSA-N
Compound name
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

35
References

54
Patents

276.111 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.118276 163.2
[M+Na]+ 299.100218 173.4
[M-H]- 275.103724 166.9
[M+NH4]+ 294.144823 178.8
[M+K]+ 315.074158 170.7
[M+H-H2O]+ 259.108260 151.6
[M+HCOO]- 321.109201 177.7
[M+CH3COO]- 335.124851 211.7
[M+Na-2H]- 297.085666 166.6
[M]+ 276.11045142 159.4
[M]- 276.11154858 159.4
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