CID 3004297

Nsc643007

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
C1CNC(=S)C1C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3
InChI
InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)
InChIKey
YHAYSIGUKKXZJH-UHFFFAOYSA-N
Compound name
1-(2-sulfanylidenepyrrolidin-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.10416 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 171.2
[M+Na]+ 338.09338 180.8
[M+NH4]+ 333.13798 178.0
[M+K]+ 354.06732 177.4
[M-H]- 314.09688 171.5
[M+Na-2H]- 336.07883 172.3
[M]+ 315.10361 172.7
[M]- 315.10471 172.7
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

No patent data available for this compound.