CID 52558

5-chloro-2-methyl-3-indolepropionic acid

Structural Information

Molecular Formula
C12H12ClNO2
SMILES
CC1=C(C2=C(N1)C=CC(=C2)Cl)CCC(=O)O
InChI
InChI=1S/C12H12ClNO2/c1-7-9(3-5-12(15)16)10-6-8(13)2-4-11(10)14-7/h2,4,6,14H,3,5H2,1H3,(H,15,16)
InChIKey
BTGZRYNYFFQYJP-UHFFFAOYSA-N
Compound name
3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

237.05565 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.06293 149.3
[M+Na]+ 260.04487 162.9
[M+NH4]+ 255.08947 157.2
[M+K]+ 276.01881 157.9
[M-H]- 236.04837 149.8
[M+Na-2H]- 258.03032 154.1
[M]+ 237.05510 151.5
[M]- 237.05620 151.5
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