CID 5370648

Indolylacryloylglycine

Structural Information

Molecular Formula
C13H12N2O3
SMILES
C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)NCC(=O)O
InChI
InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+
InChIKey
DUIFVCFSAWHIOD-AATRIKPKSA-N
Compound name
2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

23
Patents

244.0848 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.092076 153.5
[M+Na]+ 267.074018 160.8
[M-H]- 243.077524 154.3
[M+NH4]+ 262.118623 170.5
[M+K]+ 283.047958 156.1
[M+H-H2O]+ 227.082060 146.8
[M+HCOO]- 289.083001 174.7
[M+CH3COO]- 303.098651 188.3
[M+Na-2H]- 265.059466 157.7
[M]+ 244.08425142 153.0
[M]- 244.08534858 153.0
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