CID 42114

Brn 0488698

Structural Information

Molecular Formula
C17H14ClNO2
SMILES
CN1C2=CC=CC=C2C(=C1C(=O)O)CC3=CC=CC=C3Cl
InChI
InChI=1S/C17H14ClNO2/c1-19-15-9-5-3-7-12(15)13(16(19)17(20)21)10-11-6-2-4-8-14(11)18/h2-9H,10H2,1H3,(H,20,21)
InChIKey
MNZNKUBUMFBFRO-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)methyl]-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07132 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07860 166.9
[M+Na]+ 322.06054 178.4
[M-H]- 298.06404 173.0
[M+NH4]+ 317.10514 184.3
[M+K]+ 338.03448 171.5
[M+H-H2O]+ 282.06858 160.1
[M+HCOO]- 344.06952 184.4
[M+CH3COO]- 358.08517 179.5
[M+Na-2H]- 320.04599 169.7
[M]+ 299.07077 172.0
[M]- 299.07187 172.0
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.