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

81
Patents

307.12085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.128126 171.1
[M+Na]+ 330.110068 180.7
[M-H]- 306.113574 177.3
[M+NH4]+ 325.154673 187.0
[M+K]+ 346.084008 175.7
[M+H-H2O]+ 290.118110 163.6
[M+HCOO]- 352.119051 191.9
[M+CH3COO]- 366.134701 205.4
[M+Na-2H]- 328.095516 172.3
[M]+ 307.12030142 174.8
[M]- 307.12139858 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