CID 25092573

Brn 0889897

Structural Information

Molecular Formula
C14H16N2OS
SMILES
CCSC1=NCCC2=C1NC3=C2C=C(C=C3)OC
InChI
InChI=1S/C14H16N2OS/c1-3-18-14-13-10(6-7-15-14)11-8-9(17-2)4-5-12(11)16-13/h4-5,8,16H,3,6-7H2,1-2H3
InChIKey
JTVQZSWLCLOCSV-UHFFFAOYSA-N
Compound name
1-ethylsulfanyl-6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09833 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10561 156.9
[M+Na]+ 283.08755 168.0
[M-H]- 259.09105 159.2
[M+NH4]+ 278.13215 175.9
[M+K]+ 299.06149 162.4
[M+H-H2O]+ 243.09559 150.6
[M+HCOO]- 305.09653 171.7
[M+CH3COO]- 319.11218 169.2
[M+Na-2H]- 281.07300 160.6
[M]+ 260.09778 161.4
[M]- 260.09888 161.4
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.