CID 100413

4-chloroindole-3-acetic acid

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O
InChI
InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)
InChIKey
WNCFBCKZRJDRKZ-UHFFFAOYSA-N
Compound name
2-(4-chloro-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

1009
Patents

209.02435 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03163 140.2
[M+Na]+ 232.01357 153.8
[M+NH4]+ 227.05817 148.5
[M+K]+ 247.98751 149.2
[M-H]- 208.01707 140.8
[M+Na-2H]- 229.99902 145.8
[M]+ 209.02380 142.5
[M]- 209.02490 142.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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