CID 3084978

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

Structural Information

Molecular Formula
C19H17NO3
SMILES
CCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3C(=O)O)C
InChI
InChI=1S/C19H17NO3/c1-3-20-12(2)17(15-10-6-7-11-16(15)20)18(21)13-8-4-5-9-14(13)19(22)23/h4-11H,3H2,1-2H3,(H,22,23)
InChIKey
ZWVBUDPQGPFIRX-UHFFFAOYSA-N
Compound name
2-(1-ethyl-2-methylindole-3-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

307.12085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12813 171.1
[M+Na]+ 330.11007 180.7
[M-H]- 306.11357 177.3
[M+NH4]+ 325.15467 187.0
[M+K]+ 346.08401 175.7
[M+H-H2O]+ 290.11811 163.6
[M+HCOO]- 352.11905 191.9
[M+CH3COO]- 366.13470 205.4
[M+Na-2H]- 328.09552 172.3
[M]+ 307.12030 174.8
[M]- 307.12140 174.8
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