CID 4097

Methantheline

Structural Information

Molecular Formula
C21H26NO3
SMILES
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13
InChI
InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
InChIKey
GZHFODJQISUKAY-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

375
References

8001
Patents

340.19125 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.19853 179.5
[M+Na]+ 363.18047 194.6
[M+NH4]+ 358.22507 189.1
[M+K]+ 379.15441 187.4
[M-H]- 339.18397 186.2
[M+Na-2H]- 361.16592 186.0
[M]+ 340.19070 184.1
[M]- 340.19180 184.1
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