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]+ 214.07100 141.4
[M+Na]+ 236.05294 150.1
[M-H]- 212.05644 145.5
[M+NH4]+ 231.09754 158.2
[M+K]+ 252.02688 150.7
[M+H-H2O]+ 196.06098 135.5
[M+HCOO]- 258.06192 164.0
[M+CH3COO]- 272.07757 188.1
[M+Na-2H]- 234.03839 145.9
[M]+ 213.06317 145.1
[M]- 213.06427 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.