CID 102544074

3,6-dichloro-1-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H7Cl2NO2
SMILES
CN1C2=C(C=CC(=C2)Cl)C(=C1C(=O)O)Cl
InChI
InChI=1S/C10H7Cl2NO2/c1-13-7-4-5(11)2-3-6(7)8(12)9(13)10(14)15/h2-4H,1H3,(H,14,15)
InChIKey
YSUPLOUZDIDDBE-UHFFFAOYSA-N
Compound name
3,6-dichloro-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

242.98538 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.99266 145.6
[M+Na]+ 265.97460 159.2
[M-H]- 241.97810 148.3
[M+NH4]+ 261.01920 166.2
[M+K]+ 281.94854 153.1
[M+H-H2O]+ 225.98264 141.7
[M+HCOO]- 287.98358 158.9
[M+CH3COO]- 301.99923 188.7
[M+Na-2H]- 263.96005 149.2
[M]+ 242.98483 151.6
[M]- 242.98593 151.6
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