CID 5599

Indole-3-pyruvic acid imine

Structural Information

Molecular Formula
C11H10N2O2
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O
InChI
InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)
InChIKey
LKYWXXAVLLVJAS-UHFFFAOYSA-N
Compound name
2-imino-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

23
Patents

202.07423 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.081506 142.0
[M+Na]+ 225.063448 149.9
[M-H]- 201.066954 143.1
[M+NH4]+ 220.108053 160.8
[M+K]+ 241.037388 145.7
[M+H-H2O]+ 185.071490 135.8
[M+HCOO]- 247.072431 163.5
[M+CH3COO]- 261.088081 182.2
[M+Na-2H]- 223.048896 147.2
[M]+ 202.07368142 140.3
[M]- 202.07477858 140.3
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