CID 202980

Brn 0657502

Structural Information

Molecular Formula
C14H18N2S
SMILES
CC1(CNCC2=C1C3=C(N2)C=CC(=C3)SC)C
InChI
InChI=1S/C14H18N2S/c1-14(2)8-15-7-12-13(14)10-6-9(17-3)4-5-11(10)16-12/h4-6,15-16H,7-8H2,1-3H3
InChIKey
FVZIIOPEMFNNML-UHFFFAOYSA-N
Compound name
4,4-dimethyl-6-methylsulfanyl-1,2,3,9-tetrahydropyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11906 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.12634 154.2
[M+Na]+ 269.10828 164.9
[M-H]- 245.11178 154.8
[M+NH4]+ 264.15288 175.0
[M+K]+ 285.08222 158.2
[M+H-H2O]+ 229.11632 148.6
[M+HCOO]- 291.11726 165.7
[M+CH3COO]- 305.13291 165.8
[M+Na-2H]- 267.09373 157.8
[M]+ 246.11851 154.5
[M]- 246.11961 154.5
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.