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 171.8
[M+Na]+ 338.09338 179.8
[M-H]- 314.09688 171.8
[M+NH4]+ 333.13798 186.2
[M+K]+ 354.06732 172.0
[M+H-H2O]+ 298.10142 166.4
[M+HCOO]- 360.10236 177.8
[M+CH3COO]- 374.11801 180.2
[M+Na-2H]- 336.07883 168.6
[M]+ 315.10361 166.8
[M]- 315.10471 166.8
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

No patent data available for this compound.