CID 15517793

Clavaldehyde(1-)

Structural Information

Molecular Formula
C8H7NO5
SMILES
C1[C@@H]2N(C1=O)[C@H](/C(=C/C=O)/O2)C(=O)O
InChI
InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKey
NABDJFSYSZIMMH-PBFISZAISA-N
Compound name
(2R,3Z,5R)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

197.03242 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 132.9
[M+Na]+ 220.02164 139.9
[M-H]- 196.02514 135.5
[M+NH4]+ 215.06624 145.2
[M+K]+ 235.99558 142.4
[M+H-H2O]+ 180.02968 123.3
[M+HCOO]- 242.03062 150.5
[M+CH3COO]- 256.04627 183.2
[M+Na-2H]- 218.00709 136.1
[M]+ 197.03187 142.7
[M]- 197.03297 142.7
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