CID 7131356

4-(difluoromethoxy)-5-methoxy-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H9F2NO4
SMILES
COC1=C(C2=C(C=C1)NC(=C2)C(=O)O)OC(F)F
InChI
InChI=1S/C11H9F2NO4/c1-17-8-3-2-6-5(9(8)18-11(12)13)4-7(14-6)10(15)16/h2-4,11,14H,1H3,(H,15,16)
InChIKey
KPONUKNKUYUEGQ-UHFFFAOYSA-N
Compound name
4-(difluoromethoxy)-5-methoxy-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.04996 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.057236 149.4
[M+Na]+ 280.039178 159.5
[M-H]- 256.042684 148.4
[M+NH4]+ 275.083783 166.6
[M+K]+ 296.013118 156.2
[M+H-H2O]+ 240.047220 141.8
[M+HCOO]- 302.048161 167.9
[M+CH3COO]- 316.063811 190.2
[M+Na-2H]- 278.024626 151.8
[M]+ 257.04941142 150.5
[M]- 257.05050858 150.5
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