CID 3315196

71953-90-7

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)NC(=O)C
InChI
InChI=1S/C14H16N2O3/c1-8-3-4-12-11(5-8)10(7-15-12)6-13(14(18)19)16-9(2)17/h3-5,7,13,15H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
GTCLKZDZUKYDDV-UHFFFAOYSA-N
Compound name
2-acetamido-3-(5-methyl-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

260.1161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.123376 159.2
[M+Na]+ 283.105318 166.3
[M-H]- 259.108824 160.3
[M+NH4]+ 278.149923 175.9
[M+K]+ 299.079258 162.7
[M+H-H2O]+ 243.113360 152.8
[M+HCOO]- 305.114301 178.9
[M+CH3COO]- 319.129951 195.0
[M+Na-2H]- 281.090766 161.0
[M]+ 260.11555142 159.7
[M]- 260.11664858 159.7
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