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

11
Patents

266.9895 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.996776 150.9
[M+Na]+ 289.978718 165.1
[M-H]- 265.982224 155.6
[M+NH4]+ 285.023323 172.1
[M+K]+ 305.952658 152.6
[M+H-H2O]+ 249.986760 151.5
[M+HCOO]- 311.987701 169.7
[M+CH3COO]- 326.003351 190.7
[M+Na-2H]- 287.964166 155.6
[M]+ 266.98895142 170.8
[M]- 266.99004858 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