CID 59277568

5-bromo-3,6-dimethyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H10BrNO2
SMILES
CC1=CC2=C(C=C1Br)C(=C(N2)C(=O)O)C
InChI
InChI=1S/C11H10BrNO2/c1-5-3-9-7(4-8(5)12)6(2)10(13-9)11(14)15/h3-4,13H,1-2H3,(H,14,15)
InChIKey
CJCOMIBNBCDZKI-UHFFFAOYSA-N
Compound name
5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

266.9895 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.99678 150.9
[M+Na]+ 289.97872 165.1
[M-H]- 265.98222 155.6
[M+NH4]+ 285.02332 172.1
[M+K]+ 305.95266 152.6
[M+H-H2O]+ 249.98676 151.5
[M+HCOO]- 311.98770 169.7
[M+CH3COO]- 326.00335 190.7
[M+Na-2H]- 287.96417 155.6
[M]+ 266.98895 170.8
[M]- 266.99005 170.8
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