CID 24265102

2172051-51-1

Structural Information

Molecular Formula
C11H13NO4
SMILES
C1OC2=C(O1)C=C(C=C2)CC(CN)C(=O)O
InChI
InChI=1S/C11H13NO4/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-2,4,8H,3,5-6,12H2,(H,13,14)
InChIKey
BTLMAFGMHHKSHH-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

223.08446 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.8
[M+Na]+ 246.07368 154.8
[M-H]- 222.07718 152.6
[M+NH4]+ 241.11828 165.7
[M+K]+ 262.04762 155.0
[M+H-H2O]+ 206.08172 143.2
[M+HCOO]- 268.08266 167.8
[M+CH3COO]- 282.09831 187.5
[M+Na-2H]- 244.05913 153.2
[M]+ 223.08391 149.3
[M]- 223.08501 149.3
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

patents stripe