CID 372083

Nsc646962

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CN(C)C(=O)CC(C1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C14H16N2O3/c1-16(2)13(17)7-10(14(18)19)11-8-15-12-6-4-3-5-9(11)12/h3-6,8,10,15H,7H2,1-2H3,(H,18,19)
InChIKey
GZCIQJUCDZFTOT-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-2-(1H-indol-3-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 159.3
[M+Na]+ 283.10532 165.6
[M-H]- 259.10882 161.5
[M+NH4]+ 278.14992 176.3
[M+K]+ 299.07926 163.3
[M+H-H2O]+ 243.11336 152.5
[M+HCOO]- 305.11430 179.5
[M+CH3COO]- 319.12995 197.0
[M+Na-2H]- 281.09077 161.1
[M]+ 260.11555 160.6
[M]- 260.11665 160.6
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.