CID 807121

2-(3-formyl-2-methyl-1h-indol-1-yl)acetic acid

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 144.5
[M+Na]+ 240.06312 155.4
[M-H]- 216.06662 147.6
[M+NH4]+ 235.10772 164.5
[M+K]+ 256.03706 151.9
[M+H-H2O]+ 200.07116 138.7
[M+HCOO]- 262.07210 167.4
[M+CH3COO]- 276.08775 186.3
[M+Na-2H]- 238.04857 149.1
[M]+ 217.07335 148.6
[M]- 217.07445 148.6
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