CID 23073195

858515-71-6

Structural Information

Molecular Formula
C16H19NO2
SMILES
C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C16H19NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,18,19)
InChIKey
DKZXRWRMQWNXFR-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

257.14157 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.148846 159.2
[M+Na]+ 280.130788 165.4
[M-H]- 256.134294 163.7
[M+NH4]+ 275.175393 176.5
[M+K]+ 296.104728 160.8
[M+H-H2O]+ 240.138830 151.6
[M+HCOO]- 302.139771 177.4
[M+CH3COO]- 316.155421 170.3
[M+Na-2H]- 278.116236 161.4
[M]+ 257.14102142 156.6
[M]- 257.14211858 156.6
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