CID 3056103

2,3,4,9-tetrahydro-n-phenylthiopyrano(2,3-b)indole-4-methanamine ethanedioate (1:1)

Structural Information

Molecular Formula
C18H18N2S
SMILES
C1CSC2=C(C1CNC3=CC=CC=C3)C4=CC=CC=C4N2
InChI
InChI=1S/C18H18N2S/c1-2-6-14(7-3-1)19-12-13-10-11-21-18-17(13)15-8-4-5-9-16(15)20-18/h1-9,13,19-20H,10-12H2
InChIKey
AGSZPYUFBJLWHN-UHFFFAOYSA-N
Compound name
N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

294.11908 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12636 162.5
[M+Na]+ 317.10830 170.6
[M-H]- 293.11180 168.2
[M+NH4]+ 312.15290 180.1
[M+K]+ 333.08224 163.1
[M+H-H2O]+ 277.11634 155.3
[M+HCOO]- 339.11728 178.1
[M+CH3COO]- 353.13293 173.5
[M+Na-2H]- 315.09375 167.4
[M]+ 294.11853 161.6
[M]- 294.11963 161.6
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

patents stripe