CID 137631427

3-fluoro-6-(propan-2-yl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C12H12FNO2
SMILES
CC(C)C1=CC2=C(C=C1)C(=C(N2)C(=O)O)F
InChI
InChI=1S/C12H12FNO2/c1-6(2)7-3-4-8-9(5-7)14-11(10(8)13)12(15)16/h3-6,14H,1-2H3,(H,15,16)
InChIKey
BXGMUBIYPWRYHZ-UHFFFAOYSA-N
Compound name
3-fluoro-6-propan-2-yl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

221.0852 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09248 146.0
[M+Na]+ 244.07442 156.1
[M-H]- 220.07792 146.4
[M+NH4]+ 239.11902 165.1
[M+K]+ 260.04836 151.8
[M+H-H2O]+ 204.08246 139.7
[M+HCOO]- 266.08340 164.9
[M+CH3COO]- 280.09905 186.1
[M+Na-2H]- 242.05987 148.3
[M]+ 221.08465 145.8
[M]- 221.08575 145.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.