CID 105559

Benzoic acid, 2-((1-butyl-2-methyl-1h-indol-3-yl)carbonyl)-

Structural Information

Molecular Formula
C21H21NO3
SMILES
CCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3C(=O)O)C
InChI
InChI=1S/C21H21NO3/c1-3-4-13-22-14(2)19(17-11-7-8-12-18(17)22)20(23)15-9-5-6-10-16(15)21(24)25/h5-12H,3-4,13H2,1-2H3,(H,24,25)
InChIKey
CCSUXQLIZFUPDW-UHFFFAOYSA-N
Compound name
2-(1-butyl-2-methylindole-3-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

335.15213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 180.6
[M+Na]+ 358.14135 189.1
[M-H]- 334.14485 186.3
[M+NH4]+ 353.18595 195.2
[M+K]+ 374.11529 183.7
[M+H-H2O]+ 318.14939 172.6
[M+HCOO]- 380.15033 200.6
[M+CH3COO]- 394.16598 211.3
[M+Na-2H]- 356.12680 180.6
[M]+ 335.15158 184.9
[M]- 335.15268 184.9
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