CID 3035275

6-(dimethylaminomethyl)comenic acid hydrate

Structural Information

Molecular Formula
C9H11NO5
SMILES
CN(C)CC1=C(C(=O)C=C(O1)C(=O)O)O
InChI
InChI=1S/C9H11NO5/c1-10(2)4-7-8(12)5(11)3-6(15-7)9(13)14/h3,12H,4H2,1-2H3,(H,13,14)
InChIKey
VOTDRCFZXCKSFW-UHFFFAOYSA-N
Compound name
6-[(dimethylamino)methyl]-5-hydroxy-4-oxopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.06372 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.070996 141.4
[M+Na]+ 236.052938 150.1
[M-H]- 212.056444 145.5
[M+NH4]+ 231.097543 158.2
[M+K]+ 252.026878 150.7
[M+H-H2O]+ 196.060980 135.5
[M+HCOO]- 258.061921 164.0
[M+CH3COO]- 272.077571 188.1
[M+Na-2H]- 234.038386 145.9
[M]+ 213.06317142 145.1
[M]- 213.06426858 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.