CID 332918

23111-03-7

Structural Information

Molecular Formula
C11H11NO4
SMILES
CC1(OC(=O)C(=CC2=CC=CN2)C(=O)O1)C
InChI
InChI=1S/C11H11NO4/c1-11(2)15-9(13)8(10(14)16-11)6-7-4-3-5-12-7/h3-6,12H,1-2H3
InChIKey
BBNAXFLKFJZVEN-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

221.0688 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07608 144.7
[M+Na]+ 244.05802 153.7
[M-H]- 220.06152 150.5
[M+NH4]+ 239.10262 162.3
[M+K]+ 260.03196 152.8
[M+H-H2O]+ 204.06606 139.4
[M+HCOO]- 266.06700 163.4
[M+CH3COO]- 280.08265 182.6
[M+Na-2H]- 242.04347 149.5
[M]+ 221.06825 144.3
[M]- 221.06935 144.3
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