CID 52987916

5-(methoxycarbonyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H9NO4
SMILES
COC(=O)C1=CC2=C(C=C1)NC(=C2)C(=O)O
InChI
InChI=1S/C11H9NO4/c1-16-11(15)6-2-3-8-7(4-6)5-9(12-8)10(13)14/h2-5,12H,1H3,(H,13,14)
InChIKey
KDLHRCGYOILAFD-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

219.05316 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.060436 144.0
[M+Na]+ 242.042378 153.6
[M-H]- 218.045884 145.6
[M+NH4]+ 237.086983 162.7
[M+K]+ 258.016318 150.6
[M+H-H2O]+ 202.050420 138.3
[M+HCOO]- 264.051361 164.9
[M+CH3COO]- 278.067011 182.0
[M+Na-2H]- 240.027826 148.2
[M]+ 219.05261142 146.2
[M]- 219.05370858 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe