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

7
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 149.8
[M+Na]+ 260.04487 160.9
[M-H]- 236.04837 151.2
[M+NH4]+ 255.08947 169.2
[M+K]+ 276.01881 154.7
[M+H-H2O]+ 220.05291 144.9
[M+HCOO]- 282.05385 166.1
[M+CH3COO]- 296.06950 186.3
[M+Na-2H]- 258.03032 153.3
[M]+ 237.05510 153.3
[M]- 237.05620 153.3
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