CID 28806338

3-(6-chloro-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C11H10ClNO2
SMILES
C1=CC2=C(C=C1Cl)NC=C2CCC(=O)O
InChI
InChI=1S/C11H10ClNO2/c12-8-2-3-9-7(1-4-11(14)15)6-13-10(9)5-8/h2-3,5-6,13H,1,4H2,(H,14,15)
InChIKey
VFRNTOBLPJQBET-UHFFFAOYSA-N
Compound name
3-(6-chloro-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

223.04001 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.047286 145.3
[M+Na]+ 246.029228 155.9
[M-H]- 222.032734 146.5
[M+NH4]+ 241.073833 165.0
[M+K]+ 262.003168 149.9
[M+H-H2O]+ 206.037270 140.3
[M+HCOO]- 268.038211 162.0
[M+CH3COO]- 282.053861 182.1
[M+Na-2H]- 244.014676 150.0
[M]+ 223.03946142 148.0
[M]- 223.04055858 148.0
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