CID 447329

3-mercapto-1-(1,3,4,9-tetrahydro-b-carbolin-2-yl)-propan-1-one

Structural Information

Molecular Formula
C14H16N2OS
SMILES
C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)CCS
InChI
InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2
InChIKey
UGWLHSPOMCORRH-UHFFFAOYSA-N
Compound name
3-sulfanyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

260.09833 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10561 157.5
[M+Na]+ 283.08755 166.5
[M-H]- 259.09105 159.0
[M+NH4]+ 278.13215 175.9
[M+K]+ 299.06149 161.1
[M+H-H2O]+ 243.09559 151.1
[M+HCOO]- 305.09653 169.9
[M+CH3COO]- 319.11218 168.7
[M+Na-2H]- 281.07300 159.9
[M]+ 260.09778 158.8
[M]- 260.09888 158.8
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