CID 3050573

6-(isopropylaminomethyl)comenic acid hydrate

Structural Information

Molecular Formula
C10H13NO5
SMILES
CC(C)NCC1=C(C(=O)C=C(O1)C(=O)O)O
InChI
InChI=1S/C10H13NO5/c1-5(2)11-4-8-9(13)6(12)3-7(16-8)10(14)15/h3,5,11,13H,4H2,1-2H3,(H,14,15)
InChIKey
JHJLZXABOGNEFF-UHFFFAOYSA-N
Compound name
5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.07938 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08666 148.1
[M+Na]+ 250.06860 157.9
[M+NH4]+ 245.11320 153.0
[M+K]+ 266.04254 155.6
[M-H]- 226.07210 148.6
[M+Na-2H]- 248.05405 150.5
[M]+ 227.07883 149.2
[M]- 227.07993 149.2
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.