CID 3019696

2,3,3-trimethyl-3h-indole-5-carboxylic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC1=NC2=C(C1(C)C)C=C(C=C2)C(=O)O
InChI
InChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)
InChIKey
QUDAPQXQGBIUAR-UHFFFAOYSA-N
Compound name
2,3,3-trimethylindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

203.09464 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 142.7
[M+Na]+ 226.08386 153.5
[M-H]- 202.08736 145.8
[M+NH4]+ 221.12846 165.4
[M+K]+ 242.05780 150.4
[M+H-H2O]+ 186.09190 137.8
[M+HCOO]- 248.09284 163.8
[M+CH3COO]- 262.10849 184.8
[M+Na-2H]- 224.06931 147.5
[M]+ 203.09409 145.0
[M]- 203.09519 145.0
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