CID 22321562

4-chloro-5-methoxy-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H8ClNO3
SMILES
COC1=C(C2=C(C=C1)NC(=C2)C(=O)O)Cl
InChI
InChI=1S/C10H8ClNO3/c1-15-8-3-2-6-5(9(8)11)4-7(12-6)10(13)14/h2-4,12H,1H3,(H,13,14)
InChIKey
AXMULSMCSSBVRM-UHFFFAOYSA-N
Compound name
4-chloro-5-methoxy-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

225.01927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.026546 142.9
[M+Na]+ 248.008488 154.8
[M-H]- 224.011994 144.7
[M+NH4]+ 243.053093 162.8
[M+K]+ 263.982428 149.6
[M+H-H2O]+ 208.016530 138.3
[M+HCOO]- 270.017471 160.2
[M+CH3COO]- 284.033121 182.5
[M+Na-2H]- 245.993936 147.6
[M]+ 225.01872142 147.1
[M]- 225.01981858 147.1
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