CID 41166

54744-67-1

Structural Information

Molecular Formula
C11H8N2O3
SMILES
C1=CC=C2C(=C1)C(C(=O)N2)C(C#N)C(=O)O
InChI
InChI=1S/C11H8N2O3/c12-5-7(11(15)16)9-6-3-1-2-4-8(6)13-10(9)14/h1-4,7,9H,(H,13,14)(H,15,16)
InChIKey
DQGDHSNPSSYJGU-UHFFFAOYSA-N
Compound name
2-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

216.0535 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.060776 150.0
[M+Na]+ 239.042718 159.8
[M-H]- 215.046224 150.2
[M+NH4]+ 234.087323 166.4
[M+K]+ 255.016658 154.6
[M+H-H2O]+ 199.050760 137.5
[M+HCOO]- 261.051701 164.5
[M+CH3COO]- 275.067351 194.5
[M+Na-2H]- 237.028166 151.7
[M]+ 216.05295142 142.8
[M]- 216.05404858 142.8
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