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

19
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.