CID 807121

432001-45-1

Structural Information

Molecular Formula
C12H11NO3
SMILES
CC1=C(C2=CC=CC=C2N1CC(=O)O)C=O
InChI
InChI=1S/C12H11NO3/c1-8-10(7-14)9-4-2-3-5-11(9)13(8)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKey
SPDRKMLFDFIREG-UHFFFAOYSA-N
Compound name
2-(3-formyl-2-methylindol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

5
Patents

217.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 145.8
[M+Na]+ 240.06312 158.7
[M+NH4]+ 235.10772 153.0
[M+K]+ 256.03706 154.8
[M-H]- 216.06662 146.1
[M+Na-2H]- 238.04857 150.5
[M]+ 217.07335 147.5
[M]- 217.07445 147.5
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