CID 3614013

2-acetamido-3-(6-methyl-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CC1=CC2=C(C=C1)C(=CN2)CC(C(=O)O)NC(=O)C
InChI
InChI=1S/C14H16N2O3/c1-8-3-4-11-10(7-15-12(11)5-8)6-13(14(18)19)16-9(2)17/h3-5,7,13,15H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
VTESFIQSEVFMAQ-UHFFFAOYSA-N
Compound name
2-acetamido-3-(6-methyl-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

260.1161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 159.2
[M+Na]+ 283.10532 166.3
[M-H]- 259.10882 160.3
[M+NH4]+ 278.14992 175.9
[M+K]+ 299.07926 162.7
[M+H-H2O]+ 243.11336 152.8
[M+HCOO]- 305.11430 178.9
[M+CH3COO]- 319.12995 195.0
[M+Na-2H]- 281.09077 161.0
[M]+ 260.11555 159.7
[M]- 260.11665 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