CID 362924

Nsc627400

Structural Information

Molecular Formula
C18H15NO3
SMILES
CC1=C(C2=CC=CC=C2N1C)C(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H15NO3/c1-11-16(14-9-5-6-10-15(14)19(11)2)17(20)12-7-3-4-8-13(12)18(21)22/h3-10H,1-2H3,(H,21,22)
InChIKey
BFRLZKOUBZTJSY-UHFFFAOYSA-N
Compound name
2-(1,2-dimethylindole-3-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

293.1052 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11248 166.4
[M+Na]+ 316.09442 176.4
[M-H]- 292.09792 172.7
[M+NH4]+ 311.13902 182.8
[M+K]+ 332.06836 171.6
[M+H-H2O]+ 276.10246 159.1
[M+HCOO]- 338.10340 187.5
[M+CH3COO]- 352.11905 202.4
[M+Na-2H]- 314.07987 168.1
[M]+ 293.10465 169.8
[M]- 293.10575 169.8
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

patents stripe