CID 802

Indole-3-acetic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
InChI
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
InChIKey
SEOVTRFCIGRIMH-UHFFFAOYSA-N
Compound name
2-(1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

4351
References

82807
Patents

175.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 134.5
[M+Na]+ 198.05254 143.9
[M-H]- 174.05604 135.7
[M+NH4]+ 193.09714 155.0
[M+K]+ 214.02648 140.0
[M+H-H2O]+ 158.06058 128.9
[M+HCOO]- 220.06152 156.2
[M+CH3COO]- 234.07717 174.1
[M+Na-2H]- 196.03799 141.0
[M]+ 175.06277 134.5
[M]- 175.06387 134.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe